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

• ChemBase编号: 514135
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c12C(C(=O)NCCc3ccncc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C18H19N3O3/c1-24-13-2-3-16-14(10-13)15(11-17(22)21-16)18(23)20-9-6-12-4-7-19-8-5-12/h2-5,7-8,10,15H,6,9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: KBCIMCCLSIUQCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6775924
• LogD (pH = 7.4): 0.79215115
• Log P: 0.79388744
• 摩尔折射率: 90.8186 cm^3
• 极化性: 34.270832 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