4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 504464
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)F)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C21H21FN2O3/c1-2-13-5-3-4-6-19(13)27-15-11-24(12-15)21(26)17-10-20(25)23-18-8-7-14(22)9-16(17)18/h3-9,15,17H,2,10-12H2,1H3,(H,23,25)
• InChIKey: PWFLHRQJWIBFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-6-fluoro-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): 3.0127566
• LogD (pH = 7.4): 3.0127566
• Log P: 3.0127566
• 摩尔折射率: 100.1534 cm^3
• 极化性: 37.72426 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: 3.1
• LOG S: -4.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4