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

• ChemBase编号: 354296
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)F)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CC(C1)Oc1cccc(c1)C)F
• InChI: InChI=1S/C20H19FN2O3/c1-12-3-2-4-14(7-12)26-15-10-23(11-15)20(25)17-9-19(24)22-18-6-5-13(21)8-16(17)18/h2-8,15,17H,9-11H2,1H3,(H,22,24)
• InChIKey: FJXBGLKEHQMCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[3-(3-methylphenoxy)-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): 2.568188
• LogD (pH = 7.4): 2.5681877
• Log P: 2.568188
• 摩尔折射率: 95.5524 cm^3
• 极化性: 35.89022 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: 2.56
• LOG S: -3.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3