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

• ChemBase编号: 322587
• 分子式: C25H29ClN4O2
• 平均质量: 452.97636
• 单一同位素质量: 452.19790387
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H29ClN4O2/c1-3-19(24-28-20-9-4-16(2)14-21(20)29-24)27-22(31)10-12-25(13-11-23(32)30-25)15-17-5-7-18(26)8-6-17/h4-9,14,19H,3,10-13,15H2,1-2H3,(H,27,31)(H,28,29)(H,30,32)
• InChIKey: XPGMVGKRAMGFJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.628162
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8881788
• LogD (pH = 7.4): 4.1259046
• Log P: 4.130102
• 摩尔折射率: 125.1572 cm^3
• 极化性: 49.802288 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.08
• LOG S: -4.75
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7