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

• ChemBase编号: 854949
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c([nH]c2c1cc(CC(=O)NCC(=O)NC1CC1)cc2)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)nc([nH]2)C)NCC(=O)NC1CC1
• InChI: InChI=1S/C15H18N4O2/c1-9-17-12-5-2-10(6-13(12)18-9)7-14(20)16-8-15(21)19-11-3-4-11/h2,5-6,11H,3-4,7-8H2,1H3,(H,16,20)(H,17,18)(H,19,21)
• InChIKey: YSNNXBOHPCJEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(cyclopropylcarbamoyl)methyl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC传统名: N-[(cyclopropylcarbamoyl)methyl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• 别名: N~1~-cyclopropyl-N~2~-[(2-methyl-1H-benzimidazol-5-yl)acetyl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.494046
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.95917034
• LogD (pH = 7.4): -0.23295018
• Log P: -0.20266823
• 摩尔折射率: 77.4504 cm^3
• 极化性: 30.980175 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.49
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5