4-[(4-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-5-one

• ChemBase编号: 795346
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCN(C(=O)CCc2ccc(cc2)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O3/c1-18-3-5-19(6-4-18)9-12-22(26)24-14-13-23(27)25(16-15-24)17-20-7-10-21(28-2)11-8-20/h3-8,10-11H,9,12-17H2,1-2H3
• InChIKey: UFFLINPQNJPJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-5-one
• 别名: 4-(4-methoxybenzyl)-1-[3-(4-methylphenyl)propanoyl]-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): 2.960076
• LogD (pH = 7.4): 2.960076
• Log P: 2.960076
• 摩尔折射率: 110.1298 cm^3
• 极化性: 42.462273 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5