6-fluoro-4-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 713749
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)F)CC(C1)OCc1ccc(F)cc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CC(C1)OCc1ccc(cc1)F)F
• InChI: InChI=1S/C20H18F2N2O3/c21-13-3-1-12(2-4-13)11-27-15-9-24(10-15)20(26)17-8-19(25)23-18-6-5-14(22)7-16(17)18/h1-7,15,17H,8-11H2,(H,23,25)
• InChIKey: SOHVTIPBINOTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-({3-[(4-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2309165
• LogD (pH = 7.4): 2.2309163
• Log P: 2.2309165
• 摩尔折射率: 95.8315 cm^3
• 极化性: 35.710293 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4