N-[(4-chlorophenyl)(phenyl)methyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 389591
• 分子式: C27H26ClFN2O2
• 平均质量: 464.9589432
• 单一同位素质量: 464.16668398
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)NC(c2ccc(cc2)Cl)c2ccccc2)CCC1=O
• Canonical SMILES: Fc1ccc(cc1)CC1(CCC(=O)NC(c2ccc(cc2)Cl)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C27H26ClFN2O2/c28-22-10-8-21(9-11-22)26(20-4-2-1-3-5-20)30-24(32)14-16-27(17-15-25(33)31-27)18-19-6-12-23(29)13-7-19/h1-13,26H,14-18H2,(H,30,32)(H,31,33)
• InChIKey: GVSAFYKBFVADRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[(4-chlorophenyl)(phenyl)methyl]-3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• 摩尔折射率: 127.3598 cm^3
• 极化性: 49.28653 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 12.263787
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.0929112
• LogD (pH = 7.4): 5.092906
• Log P: 5.0929112

Provided by Chembridge

• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 2
• 质子供体: 2
• Log P: 4.81
• LOG S: -5.51