N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 686969
• 分子式: C21H17FN2O4
• 平均质量: 380.3690832
• 单一同位素质量: 380.11723525
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H17FN2O4/c22-15-6-3-4-13(8-15)11-24-12-16(10-19(24)25)23-20(26)17-9-14-5-1-2-7-18(14)28-21(17)27/h1-9,16H,10-12H2,(H,23,26)
• InChIKey: HZHGEFHZNHIECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-oxochromene-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.749356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8981588
• LogD (pH = 7.4): 1.8981571
• Log P: 1.8981589
• 摩尔折射率: 99.2716 cm^3
• 极化性: 37.73875 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.45
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4