2-methyl-5-oxo-N-(2,4,6-triethylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 865059
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(cc(cc1CC)CC)CC
• Canonical SMILES: CCc1cc(CC)cc(c1NC(=O)N1CCC(=O)NCC1C)CC
• InChI: InChI=1S/C19H29N3O2/c1-5-14-10-15(6-2)18(16(7-3)11-14)21-19(24)22-9-8-17(23)20-12-13(22)4/h10-11,13H,5-9,12H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: WWWVFBJEDRETCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-oxo-N-(2,4,6-triethylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 2-methyl-5-oxo-N-(2,4,6-triethylphenyl)-1,4-diazepane-1-carboxamide
• 别名: 2-methyl-5-oxo-N-(2,4,6-triethylphenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.880205
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5755124
• LogD (pH = 7.4): 3.5755124
• Log P: 3.5755124
• 摩尔折射率: 98.2704 cm^3
• 极化性: 36.846134 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.85
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4