N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 740176
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(=O)Cc1cnccc1
• Canonical SMILES: O=C(Cc1cccnc1)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H18N4O/c1-12-4-2-6-14-17(12)21-15(20-14)7-9-19-16(22)10-13-5-3-8-18-11-13/h2-6,8,11H,7,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: NSTAKIGSNLNPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.314785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.18188
• LogD (pH = 7.4): 1.6351831
• Log P: 1.644387
• 摩尔折射率: 84.5183 cm^3
• 极化性: 33.68761 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: 1.1
• LOG S: -0.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5