2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methoxy-1-methyl-1H-indole

• ChemBase编号: 319452
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H20N4O2/c1-20-16-5-4-15(24-2)8-13(16)9-17(20)18(23)21-6-3-7-22-12-19-10-14(22)11-21/h4-5,8-10,12H,3,6-7,11H2,1-2H3
• InChIKey: AGMVQZQJOTUKCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methoxy-1-methyl-1H-indole
• IUPAC传统名: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methoxy-1-methylindole
• 别名: 8-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5190252
• LogD (pH = 7.4): 0.96165395
• Log P: 0.99412125
• 摩尔折射率: 92.4917 cm^3
• 极化性: 35.68734 Å^3
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.75
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 2