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

• ChemBase ID: 651851
• Molecular Formular: C20H26N6O3
• Molecular Mass: 398.45884
• Monoisotopic Mass: 398.20663872
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1cc2NC(=O)COc2cc1)C(C)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCNCC2)C(C)C)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C20H26N6O3/c1-12(2)19(20-25-24-16-5-6-21-7-8-26(16)20)23-17(27)10-13-3-4-15-14(9-13)22-18(28)11-29-15/h3-4,9,12,19,21H,5-8,10-11H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: LONIONXERFRNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.553173
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.124265
• LogD (pH = 7.4): -1.6390187
• Log P: -0.09524783
• Molar Refractivity: 109.6538 cm^3
• Polarizability: 40.9886 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.81
• LOG S: -2.72
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5