3-methoxy-N-(1-{7-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 431130
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(N(CCC3)C)cc1)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCCN2C)C
• InChI: InChI=1S/C27H34N6O2/c1-19(28-27(34)22-6-4-8-23(17-22)35-3)26-30-29-25-11-13-32(14-15-33(25)26)18-20-9-10-24-21(16-20)7-5-12-31(24)2/h4,6,8-10,16-17,19H,5,7,11-15,18H2,1-3H3,(H,28,34)
• InChIKey: GYVDSEHNWQLJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(1-{7-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 3-methoxy-N-(1-{7-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 3-methoxy-N-(1-{7-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3235506
• LogD (pH = 7.4): 2.1574025
• Log P: 2.7980742
• 摩尔折射率: 140.5494 cm^3
• 极化性: 52.02517 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.73
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5