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编号: 769694
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 12.109463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8529766
• LogD (pH = 7.4): -0.36781588
• Log P: 1.1761119
• 摩尔折射率: 110.7925 cm^3
• 极化性: 41.42095 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.94
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 5