4-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 417344
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CC(OCc3cccnc3)CN(C(=O)C1)CC(C)C)c(n2C)C
• InChI: InChI=1S/C27H34N4O4/c1-18(2)13-30-14-22(35-17-20-7-6-10-28-12-20)15-31(16-25(30)32)27(33)26-19(3)29(4)24-9-8-21(34-5)11-23(24)26/h6-12,18,22H,13-17H2,1-5H3
• InChIKey: IGOWMSODFBFPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-methoxy-1,2-dimethylindole-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-4-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 摩尔折射率: 135.1707 cm^3
• 极化性: 52.6873 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.433352
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2861822
• LogD (pH = 7.4): 2.3455043
• Log P: 2.3463297

Provided by Chembridge

• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.34