N-[2-(4-hydroxyphenyl)-2-oxoethyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 851408
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: C1(C(=O)N(CC(=O)c2ccc(cc2)O)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C20H20N2O5/c1-22(11-18(24)12-3-5-13(23)6-4-12)20(26)16-10-19(25)21-17-8-7-14(27-2)9-15(16)17/h3-9,16,23H,10-11H2,1-2H3,(H,21,25)
• InChIKey: YMDAIPDLVDQFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-6-methoxy-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.729249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1482215
• LogD (pH = 7.4): 0.9852275
• Log P: 1.1507586
• 摩尔折射率: 100.3872 cm^3
• 极化性: 37.693203 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.38
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5