3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide

• ChemBase编号: 356352
• 分子式: C23H24ClFN4O2
• 平均质量: 442.9136632
• 单一同位素质量: 442.15718193
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClFN4O2/c1-29(14-20-26-18-7-6-17(25)12-19(18)27-20)22(31)9-11-23(10-8-21(30)28-23)13-15-2-4-16(24)5-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,26,27)(H,28,30)
• InChIKey: UNVDAAOVFRPSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.06772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.741981
• LogD (pH = 7.4): 2.8894083
• Log P: 2.891772
• 摩尔折射率: 116.2112 cm^3
• 极化性: 45.871464 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.15
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7