2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide

• ChemBase编号: 827391
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c([nH]c2c1cc(CC(=O)N[C@@H]1CCNC1)cc2)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)nc([nH]2)C)N[C@H]1CNCC1
• InChI: InChI=1S/C14H18N4O/c1-9-16-12-3-2-10(6-13(12)17-9)7-14(19)18-11-4-5-15-8-11/h2-3,6,11,15H,4-5,7-8H2,1H3,(H,16,17)(H,18,19)/t11-/m1/s1
• InChIKey: BWOLFSQVRDLDKX-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide
• 别名: 2-(2-methyl-1H-benzimidazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.679253
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.9685068
• LogD (pH = 7.4): -2.8212225
• Log P: 0.020848922
• 摩尔折射率: 72.7267 cm^3
• 极化性: 29.462717 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.15
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3