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

• ChemBase编号: 695534
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCN(C(=O)Cc2c(OC)cccc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-17-7-3-4-9-19(17)16-24-14-13-23(12-11-21(24)25)22(26)15-18-8-5-6-10-20(18)27-2/h3-10H,11-16H2,1-2H3
• InChIKey: AVFRRBDAIKYATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)acetyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(2-methoxyphenyl)acetyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(2-methoxyphenyl)acetyl]-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): 2.5155075
• LogD (pH = 7.4): 2.5155075
• Log P: 2.5155075
• 摩尔折射率: 105.5288 cm^3
• 极化性: 40.619392 Å^3
• 极化表面积: 49.85 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: 2.83
• LOG S: -2.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4