6-methoxy-2-oxo-N-[2-(pyridin-3-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 770567
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c12C(C(=O)NCCc3cnccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C18H19N3O3/c1-24-13-4-5-16-14(9-13)15(10-17(22)21-16)18(23)20-8-6-12-3-2-7-19-11-12/h2-5,7,9,11,15H,6,8,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: SGNIRIKHCSKSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-[2-(pyridin-3-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-[2-(pyridin-3-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-[2-(3-pyridinyl)ethyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.161118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7029959
• LogD (pH = 7.4): 0.79258186
• Log P: 0.79388744
• 摩尔折射率: 90.8186 cm^3
• 极化性: 34.270985 Å^3
• 极化表面积: 80.32 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: 0.35
• LOG S: -1.88
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5