N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 767134
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O4/c1-27-17-10-21-15(9-16(17)24)19(26)22-14-8-18(25)23(11-14)7-6-12-2-4-13(20)5-3-12/h2-5,9-10,14H,6-8,11H2,1H3,(H,21,24)(H,22,26)
• InChIKey: RULNLEZDFDQHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.282109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58352995
• LogD (pH = 7.4): 0.5782099
• Log P: 0.5835986
• 摩尔折射率: 98.044 cm^3
• 极化性: 36.403248 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.63
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 6