4-(3-fluoropyridin-4-yl)-7-phenoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 859690
• 分子式: C20H15FN2O2
• 平均质量: 334.3437032
• 单一同位素质量: 334.11175595
• SMILES: C1(c2c(NC(=O)C1)cc(Oc1ccccc1)cc2)c1c(F)cncc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccncc1F)Oc1ccccc1
• InChI: InChI=1S/C20H15FN2O2/c21-18-12-22-9-8-15(18)17-11-20(24)23-19-10-14(6-7-16(17)19)25-13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,23,24)
• InChIKey: RFCNFQMEGVUWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluoropyridin-4-yl)-7-phenoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(3-fluoropyridin-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(3-fluoropyridin-4-yl)-7-phenoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.381967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3622415
• LogD (pH = 7.4): 3.3627517
• Log P: 3.3627586
• 摩尔折射率: 93.1298 cm^3
• 极化性: 34.99195 Å^3
• 极化表面积: 51.22 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: 3.68
• LOG S: -4.78
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3