N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(3-methoxy-4-methylphenyl)propanamide

• ChemBase编号: 539564
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cc(c(cc1)C)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(CCC(=O)NC2CC(=O)N(C2)Cc2ccc(cc2)F)ccc1C
• InChI: InChI=1S/C22H25FN2O3/c1-15-3-4-16(11-20(15)28-2)7-10-21(26)24-19-12-22(27)25(14-19)13-17-5-8-18(23)9-6-17/h3-6,8-9,11,19H,7,10,12-14H2,1-2H3,(H,24,26)
• InChIKey: HHFPXXIDWGJOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(3-methoxy-4-methylphenyl)propanamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(3-methoxy-4-methylphenyl)propanamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-3-(3-methoxy-4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.875175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.938869
• LogD (pH = 7.4): 2.938869
• Log P: 2.938869
• 摩尔折射率: 105.1197 cm^3
• 极化性: 40.29132 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.43
• LOG S: -4.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7