2,2,3,3-tetramethyl-N-(2-methyl-1H-1,3-benzodiazol-6-yl)cyclopropane-1-carboxamide

• ChemBase编号: 531654
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: C1(C(C1C(=O)Nc1cc2[nH]c(nc2cc1)C)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C16H21N3O/c1-9-17-11-7-6-10(8-12(11)18-9)19-14(20)13-15(2,3)16(13,4)5/h6-8,13H,1-5H3,(H,17,18)(H,19,20)
• InChIKey: KKDGKWRKFDATFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3-tetramethyl-N-(2-methyl-1H-1,3-benzodiazol-6-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 2,2,3,3-tetramethyl-N-(2-methyl-3H-1,3-benzodiazol-5-yl)cyclopropane-1-carboxamide
• 别名: 2,2,3,3-tetramethyl-N-(2-methyl-1H-benzimidazol-6-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.464568
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7538464
• LogD (pH = 7.4): 2.5368419
• Log P: 2.5742078
• 摩尔折射率: 79.7188 cm^3
• 极化性: 31.619106 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 4.42
• LOG S: -4.96
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2