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

• ChemBase编号: 436555
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)Cn1c(C)nc2c1cccc2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-17-23-20-10-6-7-11-21(20)26(17)16-22(27)24(2)14-18-12-13-25(15-18)19-8-4-3-5-9-19/h3-11,18H,12-16H2,1-2H3
• InChIKey: LBICXCUZLGZPGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9103673
• LogD (pH = 7.4): 2.6773908
• Log P: 2.7001529
• 摩尔折射率: 108.0739 cm^3
• 极化性: 42.38184 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.39
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5