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

• ChemBase编号: 475199
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)CC(NC(=O)c2cc(c(cc2)C)OC)C1)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(ccc1C)C(=O)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-13-3-6-15(9-18(13)26-2)20(25)22-17-10-19(24)23(12-17)11-14-4-7-16(21)8-5-14/h3-9,17H,10-12H2,1-2H3,(H,22,25)
• InChIKey: ANPJPKOBQYLOIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.514135
• LogD (pH = 7.4): 2.5141351
• Log P: 2.5141351
• 摩尔折射率: 96.4673 cm^3
• 极化性: 36.409252 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4