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

• ChemBase编号: 751796
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5O/c1-14-6-4-8-16-18(14)24-17(23-16)13-22-20(26)19(25-10-2-3-11-25)15-7-5-9-21-12-15/h4-9,12,19H,2-3,10-11,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: PQOPFXNGNKXFFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.948954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0024758556
• LogD (pH = 7.4): 1.6374239
• Log P: 1.8067598
• 摩尔折射率: 100.4249 cm^3
• 极化性: 40.00749 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.42
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5