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

• ChemBase编号: 761650
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(c1c(OC)cccc1)N1CCC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(=O)N(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H24N2O3/c1-16-6-5-7-17(14-16)15-23-13-12-22(11-10-20(23)24)21(25)18-8-3-4-9-19(18)26-2/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: GRGFVOYDYMHGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2-methoxybenzoyl)-4-(3-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): 2.535342
• LogD (pH = 7.4): 2.5353422
• Log P: 2.5353422
• 摩尔折射率: 101.4774 cm^3
• 极化性: 38.56357 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3