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

• ChemBase编号: 386128
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CCN(Cc2ccc(cc2)OC)CC1)Cc1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H26N2O2/c1-17-5-3-4-6-19(17)16-23-14-13-22(12-11-21(23)24)15-18-7-9-20(25-2)10-8-18/h3-10H,11-16H2,1-2H3
• InChIKey: MFMPVQLVKPQHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(4-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): 1.2232682
• LogD (pH = 7.4): 2.8451397
• Log P: 3.1787465
• 摩尔折射率: 101.1483 cm^3
• 极化性: 39.109173 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