N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 483068
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1cc2CCCCc2n(c1=O)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C21H26N2O4/c1-3-23(13-19(25)15-8-6-9-16(24)11-15)21(27)17-12-14-7-4-5-10-18(14)22(2)20(17)26/h6,8-9,11-12,19,24-25H,3-5,7,10,13H2,1-2H3
• InChIKey: IBBKTDMEQAGTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5643107
• LogD (pH = 7.4): 1.55968
• Log P: 1.5643705
• 摩尔折射率: 105.3604 cm^3
• 极化性: 39.655415 Å^3
• 极化表面积: 81.08 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: 1.3
• LOG S: -2.43
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5