2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(3-methylpyridin-2-yl)propyl]acetamide

• ChemBase编号: 411008
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NC(c1ncccc1C)CC
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H19ClN4O/c1-3-13(18-11(2)5-4-8-20-18)23-17(24)10-16-21-14-7-6-12(19)9-15(14)22-16/h4-9,13H,3,10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: DHQUSELWOGEMQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.52122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3326156
• LogD (pH = 7.4): 3.4860697
• Log P: 3.488556
• 摩尔折射率: 93.2696 cm^3
• 极化性: 37.381023 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.56
• LOG S: -2.59
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5