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

• ChemBase ID: 769694
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc(=O)c2c(o1)cccc2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cc(=O)c2c(o1)cccc2)C
• InChI: InChI=1S/C21H25N5O3/c1-13(2)11-15(20-25-24-19-7-8-22-9-10-26(19)20)23-21(28)18-12-16(27)14-5-3-4-6-17(14)29-18/h3-6,12-13,15,22H,7-11H2,1-2H3,(H,23,28)
• InChIKey: ZOPWPURESBSYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.109463
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8529766
• LogD (pH = 7.4): -0.36781588
• Log P: 1.1761119
• Molar Refractivity: 110.7925 cm^3
• Polarizability: 41.42095 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.0
• LOG S: -2.94
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 5