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

• ChemBase编号: 333268
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)CN(C(=O)Cc2c[nH]c3c2cccc3)CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H32N4O3/c32-26(14-21-15-29-25-9-5-4-8-24(21)25)30-16-23(34-19-20-10-12-28-13-11-20)17-31(27(33)18-30)22-6-2-1-3-7-22/h4-5,8-13,15,22-23,29H,1-3,6-7,14,16-19H2
• InChIKey: LSABQFAVJMJSMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5114686
• LogD (pH = 7.4): 2.6143653
• Log P: 2.6158962
• 摩尔折射率: 129.9825 cm^3
• 极化性: 51.652935 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.01
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6