6-methoxy-N-(2-methoxyethyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 465897
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C1(C(=O)N(Cc2cnccc2)CCOC)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COCCN(C(=O)C1CC(=O)Nc2c1cc(OC)cc2)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O4/c1-26-9-8-23(13-14-4-3-7-21-12-14)20(25)17-11-19(24)22-18-6-5-15(27-2)10-16(17)18/h3-7,10,12,17H,8-9,11,13H2,1-2H3,(H,22,24)
• InChIKey: ODEDFZJKWVBYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(2-methoxyethyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-(2-methoxyethyl)-2-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-(2-methoxyethyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2243185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6096539
• LogD (pH = 7.4): 0.6809171
• Log P: 0.6819268
• 摩尔折射率: 102.0038 cm^3
• 极化性: 38.65485 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 0.59
• LOG S: -1.1
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7