1-cyclohexyl-4-(3-phenoxypropanoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 400706
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)CN(C(=O)CCOc2ccccc2)CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1)CCOc1ccccc1
• InChI: InChI=1S/C26H33N3O4/c30-25(13-16-32-23-9-5-2-6-10-23)28-17-24(33-20-21-11-14-27-15-12-21)18-29(26(31)19-28)22-7-3-1-4-8-22/h2,5-6,9-12,14-15,22,24H,1,3-4,7-8,13,16-20H2
• InChIKey: KUYZQSMUFVJYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(3-phenoxypropanoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(3-phenoxypropanoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(3-phenoxypropanoyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.41479
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3322833
• LogD (pH = 7.4): 2.4351797
• Log P: 2.4367108
• 摩尔折射率: 124.8356 cm^3
• 极化性: 48.976322 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8