N-[4-(4-fluoro-3-methoxyphenyl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]propanamide

• ChemBase编号: 758807
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: c12c(C(c3cc(c(cc3)F)OC)CC(=O)N1)cc(NC(=O)CC)c(c2)OC
• Canonical SMILES: CCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1ccc(c(c1)OC)F
• InChI: InChI=1S/C20H21FN2O4/c1-4-19(24)23-16-8-13-12(11-5-6-14(21)17(7-11)26-2)9-20(25)22-15(13)10-18(16)27-3/h5-8,10,12H,4,9H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: SGCGVSHKRNYIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-fluoro-3-methoxyphenyl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]propanamide
• IUPAC传统名: N-[4-(4-fluoro-3-methoxyphenyl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]propanamide
• 别名: N-[4-(4-fluoro-3-methoxyphenyl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.497688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7030475
• LogD (pH = 7.4): 2.7030442
• Log P: 2.7030475
• 摩尔折射率: 101.4622 cm^3
• 极化性: 37.376587 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.57
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5