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

• ChemBase编号: 594224
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CCN(Cc2c(OC)cccc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: COc1ccccc1CN1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H26N2O2/c1-17-7-3-4-8-18(17)16-23-14-13-22(12-11-21(23)24)15-19-9-5-6-10-20(19)25-2/h3-10H,11-16H2,1-2H3
• InChIKey: WINRTICVWBSVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2-methoxybenzyl)-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): 1.381273
• LogD (pH = 7.4): 2.9253213
• Log P: 3.1787465
• 摩尔折射率: 101.1483 cm^3
• 极化性: 39.10942 Å^3
• 极化表面积: 32.78 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: 3.83
• LOG S: -2.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4