N-(2-methyl-1-{7-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide

• ChemBase ID: 785017
• Molecular Formular: C25H28N6O3
• Molecular Mass: 460.52822
• Monoisotopic Mass: 460.22228879
• SMILES: c1(n2c(nn1)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cc2ccccc2[nH]c1=O)NC(=O)c1cocc1)C
• InChI: InChI=1S/C25H28N6O3/c1-16(2)22(27-24(32)18-8-12-34-15-18)23-29-28-21-7-9-30(10-11-31(21)23)14-19-13-17-5-3-4-6-20(17)26-25(19)33/h3-6,8,12-13,15-16,22H,7,9-11,14H2,1-2H3,(H,26,33)(H,27,32)
• InChIKey: ROHDLGRJRIRGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{7-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-{7-[(2-oxo-1H-quinolin-3-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide
• Synonyms: N-(2-methyl-1-{7-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.420552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3275109
• LogD (pH = 7.4): 1.3901895
• Log P: 1.8970109
• Molar Refractivity: 131.7931 cm^3
• Polarizability: 48.21022 Å^3
• Polar Surface Area: 105.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.36
• LOG S: -4.09
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 5