1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one

• ChemBase编号: 771651
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC(=O)N(CC1)CC(C)C)C)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)C(=O)c1cccc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)12-23-11-10-22(9-8-18(23)24)20(25)17-7-5-6-16-14(3)15(4)21-19(16)17/h5-7,13,21H,8-12H2,1-4H3
• InChIKey: AZGAOROXAWROLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• 别名: 1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-isobutyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 16.083918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5111666
• LogD (pH = 7.4): 2.5111668
• Log P: 2.5111668
• 摩尔折射率: 100.382 cm^3
• 极化性: 38.949715 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.9
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2