7-fluoro-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 457924
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(C(=O)N2CC(C2)Oc2c(C)cccc2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C20H17FN2O3/c1-12-4-2-3-5-18(12)26-14-10-23(11-14)20(25)16-9-19(24)22-17-8-13(21)6-7-15(16)17/h2-9,14H,10-11H2,1H3,(H,22,24)
• InChIKey: QQUJPRNNOCARGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.988734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9170537
• LogD (pH = 7.4): 2.917053
• Log P: 2.9170542
• 摩尔折射率: 96.405 cm^3
• 极化性: 35.71079 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.95
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3