1-[3-(2-methoxyphenyl)propanoyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 553826
• 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)CCc2c(OC)cccc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H28N2O3/c1-18-7-3-4-9-20(18)17-25-16-15-24(14-13-23(25)27)22(26)12-11-19-8-5-6-10-21(19)28-2/h3-10H,11-17H2,1-2H3
• InChIKey: SBSMFETYRSUGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenyl)propanoyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(2-methoxyphenyl)propanoyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylbenzyl)-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: 42.462685 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: 3.22
• LOG S: -2.96
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5