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

• ChemBase编号: 631464
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)Cn1c(=O)[nH]c2c1cccc2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-23(13-16-11-12-24(14-16)17-7-3-2-4-8-17)20(26)15-25-19-10-6-5-9-18(19)22-21(25)27/h2-10,16H,11-15H2,1H3,(H,22,27)
• InChIKey: LOMYOQRMFZZVIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.873139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.132799
• LogD (pH = 7.4): 2.282038
• Log P: 2.2843168
• 摩尔折射率: 106.8787 cm^3
• 极化性: 39.7061 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.84
• LOG S: -3.43
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 5