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

• ChemBase编号: 593481
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N1CCC(=O)N(Cc2ccc(cc2)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-16-5-3-4-6-19(16)21(25)22-12-11-20(24)23(14-13-22)15-17-7-9-18(26-2)10-8-17/h3-10H,11-15H2,1-2H3
• InChIKey: AUHUKTWNTXCUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-(2-methylbenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-(2-methylbenzoyl)-1,4-diazepan-5-one
• 别名: 4-(4-methoxybenzyl)-1-(2-methylbenzoyl)-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: 38.562023 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: 2.76
• LOG S: -2.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3