4-[(4-methoxyphenyl)methyl]-1-(4-phenylbenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 718336
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(cc2)c2ccccc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H26N2O3/c1-31-24-13-7-20(8-14-24)19-28-18-17-27(16-15-25(28)29)26(30)23-11-9-22(10-12-23)21-5-3-2-4-6-21/h2-14H,15-19H2,1H3
• InChIKey: OTTYFAKKORESAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-(4-phenylbenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-(4-phenylbenzoyl)-1,4-diazepan-5-one
• 别名: 1-(4-biphenylylcarbonyl)-4-(4-methoxybenzyl)-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): 3.669146
• LogD (pH = 7.4): 3.669146
• Log P: 3.669146
• 摩尔折射率: 121.5724 cm^3
• 极化性: 47.76691 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.97
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4