4-[(3-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 853942
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: N1(C(=O)CCN(Cc2c(OCC)cccc2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOc1ccccc1CN1CCC(=O)N(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-2-26-20-9-4-3-7-18(20)16-23-11-10-21(25)24(13-12-23)15-17-6-5-8-19(22)14-17/h3-9,14H,2,10-13,15-16H2,1H3
• InChIKey: KGAMQWLIOBGBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-(3-chlorobenzyl)-1-(2-ethoxybenzyl)-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): 1.9437368
• LogD (pH = 7.4): 3.42146
• Log P: 3.6261778
• 摩尔折射率: 105.6605 cm^3
• 极化性: 41.033 Å^3
• 极化表面积: 32.78 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: 4.62
• LOG S: -2.6
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4