N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 679546
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1cc(=O)[nH]c2c1cccc2)O
• InChI: InChI=1S/C20H20N2O5/c1-26-14-5-4-6-15(9-14)27-12-13(23)11-21-20(25)17-10-19(24)22-18-8-3-2-7-16(17)18/h2-10,13,23H,11-12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: KVKXWCPBFNOBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.286221
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.361006
• LogD (pH = 7.4): 1.3610059
• Log P: 1.3610064
• 摩尔折射率: 100.9752 cm^3
• 极化性: 38.150307 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.98
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 7