1-cyclohexyl-4-[3-(1H-indol-3-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 334198
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: N1(C(=O)CN(C(=O)CCc2c[nH]c3c2cccc3)CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H34N4O3/c33-27(11-10-22-16-30-26-9-5-4-8-25(22)26)31-17-24(35-20-21-12-14-29-15-13-21)18-32(28(34)19-31)23-6-2-1-3-7-23/h4-5,8-9,12-16,23-24,30H,1-3,6-7,10-11,17-20H2
• InChIKey: VSYUPOUTPADKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(1H-indol-3-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[3-(1H-indol-3-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[3-(1H-indol-3-yl)propanoyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 16.165003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9560373
• LogD (pH = 7.4): 3.058934
• Log P: 3.0604649
• 摩尔折射率: 134.5835 cm^3
• 极化性: 53.496986 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.23
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7