7-fluoro-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 860727
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C21H19FN2O3/c1-27-15-5-2-4-13(10-15)19-6-3-9-24(19)21(26)17-12-20(25)23-18-11-14(22)7-8-16(17)18/h2,4-5,7-8,10-12,19H,3,6,9H2,1H3,(H,23,25)
• InChIKey: LJBFENFZEWQVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

Provided by Chembridge

• LOG S: -4.22
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.75

JChem

• 摩尔折射率: 101.3974 cm^3
• 极化性: 37.61506 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.988595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9037068
• LogD (pH = 7.4): 2.9037063
• Log P: 2.9037075