3-acetamido-N-(1-methyl-1H-1,3-benzodiazol-6-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 839392
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1cc2n(cnc2cc1)C
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C15H19N5O2/c1-10(21)17-12-5-6-20(8-12)15(22)18-11-3-4-13-14(7-11)19(2)9-16-13/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: IFHIWNJPJQXYOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-(1-methyl-1H-1,3-benzodiazol-6-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-acetamido-N-(3-methyl-1,3-benzodiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-(1-methyl-1H-benzimidazol-6-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.946411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5212591
• LogD (pH = 7.4): -0.20229879
• Log P: -0.1952383
• 摩尔折射率: 83.1585 cm^3
• 极化性: 32.11115 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.83
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2