4-cyclobutanecarbonyl-N-(3,4-dimethylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 558952
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-14-7-8-17(13-15(14)2)20-19(24)22-10-4-9-21(11-12-22)18(23)16-5-3-6-16/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,20,24)
• InChIKey: SRVHTNSJWGOOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-N-(3,4-dimethylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-cyclobutanecarbonyl-N-(3,4-dimethylphenyl)-1,4-diazepane-1-carboxamide
• 别名: 4-(cyclobutylcarbonyl)-N-(3,4-dimethylphenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.795267
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7099438
• LogD (pH = 7.4): 2.709944
• Log P: 2.709944
• 摩尔折射率: 96.6604 cm^3
• 极化性: 36.19755 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2