6-(benzyloxy)-1-cyclohexyl-4-(2-methylpropanoyl)-1,4-diazepan-2-one

• ChemBase编号: 555343
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C(C)C)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: CC(C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)C
• InChI: InChI=1S/C22H32N2O3/c1-17(2)22(26)23-13-20(27-16-18-9-5-3-6-10-18)14-24(21(25)15-23)19-11-7-4-8-12-19/h3,5-6,9-10,17,19-20H,4,7-8,11-16H2,1-2H3
• InChIKey: BHHVDJQUCIPQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-(2-methylpropanoyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-(2-methylpropanoyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-isobutyryl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.414469
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1439888
• LogD (pH = 7.4): 3.143989
• Log P: 3.143989
• 摩尔折射率: 105.5324 cm^3
• 极化性: 41.440105 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.72
• LOG S: -2.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4