N-[(1-methylpyrrolidin-3-yl)methyl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]acetamide

• ChemBase编号: 852983
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)18-20-15-6-4-5-7-16(15)22(18)12-17(23)19-10-14-8-9-21(3)11-14/h4-7,13-14H,8-12H2,1-3H3,(H,19,23)
• InChIKey: NRKPDPHFOKKTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]acetamide
• IUPAC传统名: 2-(2-isopropyl-1,3-benzodiazol-1-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(2-isopropyl-1H-benzimidazol-1-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.718972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8780051
• LogD (pH = 7.4): 0.15754999
• Log P: 1.8288786
• 摩尔折射率: 91.8801 cm^3
• 极化性: 36.844112 Å^3
• 极化表面积: 50.16 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: 2.17
• LOG S: -3.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5