N-({1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 519955
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: CCn1c(CN2CCC(C2)CNC(=O)C(C)(C)C)nc2c1cccc2
• InChI: InChI=1S/C20H30N4O/c1-5-24-17-9-7-6-8-16(17)22-18(24)14-23-11-10-15(13-23)12-21-19(25)20(2,3)4/h6-9,15H,5,10-14H2,1-4H3,(H,21,25)
• InChIKey: DRZYHTKCLFWYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-({1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.8987465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5784622
• LogD (pH = 7.4): 2.2766197
• Log P: 2.741701
• 摩尔折射率: 101.1297 cm^3
• 极化性: 40.533398 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6