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

• ChemBase编号: 663898
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c([nH]c2c1cc(CC(=O)N(C(c1cnccc1)CC)C)cc2)C
• Canonical SMILES: CCC(N(C(=O)Cc1ccc2c(c1)nc([nH]2)C)C)c1cccnc1
• InChI: InChI=1S/C19H22N4O/c1-4-18(15-6-5-9-20-12-15)23(3)19(24)11-14-7-8-16-17(10-14)22-13(2)21-16/h5-10,12,18H,4,11H2,1-3H3,(H,21,22)
• InChIKey: FLQUWPBGDSRMCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.677128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2815135
• LogD (pH = 7.4): 2.075391
• Log P: 2.1066246
• 摩尔折射率: 93.7309 cm^3
• 极化性: 37.372066 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.51
• LOG S: -1.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5