7-fluoro-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 557996
• 分子式: C17H13FN2O2S
• 平均质量: 328.3607232
• 单一同位素质量: 328.06817689
• SMILES: c1(C(=O)N2C(c3sccc3)CC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C17H13FN2O2S/c18-10-3-4-11-12(9-16(21)19-13(11)8-10)17(22)20-6-5-14(20)15-2-1-7-23-15/h1-4,7-9,14H,5-6H2,(H,19,21)
• InChIKey: DRJDGAYGVBHSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[2-(2-thienyl)azetidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.988584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.456897
• LogD (pH = 7.4): 2.4568963
• Log P: 2.4568973
• 摩尔折射率: 87.1795 cm^3
• 极化性: 31.95553 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.34
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2