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

• ChemBase编号: 346095
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CCN(Cc2cc(OC)ccc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(C(=O)CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H26N2O2/c1-17-6-3-4-8-19(17)16-23-13-12-22(11-10-21(23)24)15-18-7-5-9-20(14-18)25-2/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: YXUOZDDIRYHKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(3-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): 1.2501185
• LogD (pH = 7.4): 2.8598814
• Log P: 3.1787465
• 摩尔折射率: 101.1483 cm^3
• 极化性: 39.109207 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: -1.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4