1-(4-phenylbenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 826356
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(cc2)c2ccccc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N1CCC(=O)N(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H23N3O2/c28-23-12-15-26(16-17-27(23)18-19-10-13-25-14-11-19)24(29)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-11,13-14H,12,15-18H2
• InChIKey: WAFOINPQSQGAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylbenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(4-phenylbenzoyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-(4-biphenylylcarbonyl)-4-(4-pyridinylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4995413
• LogD (pH = 7.4): 2.6075253
• Log P: 2.609145
• 摩尔折射率: 112.9523 cm^3
• 极化性: 44.349434 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.29
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4