N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 516748
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)ccc(c2)C)C)CCc1cccnc1
• InChI: InChI=1S/C18H20N4O/c1-12-5-7-15-16(10-12)22-18(21-15)13(2)20-17(23)8-6-14-4-3-9-19-11-14/h3-5,7,9-11,13H,6,8H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: WGPUTYAINUOGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 11.660781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0844083
• LogD (pH = 7.4): 2.415132
• Log P: 2.4207072
• 摩尔折射率: 88.9138 cm^3
• 极化性: 35.531094 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: 1.78
• LOG S: -1.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5