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

• ChemBase编号: 652959
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCN(C(=O)C2(C)CCCCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C21H30N2O3/c1-21(11-4-3-5-12-21)20(25)22-13-10-19(24)23(15-14-22)16-17-6-8-18(26-2)9-7-17/h6-9H,3-5,10-16H2,1-2H3
• InChIKey: MYBQWQHQUYXQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-(1-methylcyclohexanecarbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-(1-methylcyclohexanecarbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-methoxybenzyl)-1-[(1-methylcyclohexyl)carbonyl]-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): 2.83726
• LogD (pH = 7.4): 2.8372629
• Log P: 2.8372629
• 摩尔折射率: 101.4689 cm^3
• 极化性: 39.584156 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: 3.23
• LOG S: -1.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3