1-(2,3-dimethylbenzoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 434390
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(c1c(c(ccc1)C)C)N1CCC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C22H26N2O3/c1-16-5-4-6-20(17(16)2)22(26)23-12-11-21(25)24(14-13-23)15-18-7-9-19(27-3)10-8-18/h4-10H,11-15H2,1-3H3
• InChIKey: ZUKAJGPZESTJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylbenzoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,3-dimethylbenzoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2,3-dimethylbenzoyl)-4-(4-methoxybenzyl)-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): 3.0487633
• LogD (pH = 7.4): 3.0487635
• Log P: 3.0487635
• 摩尔折射率: 106.5186 cm^3
• 极化性: 40.32598 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: 3.21
• LOG S: -2.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3