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

• ChemBase编号: 752696
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(C(=O)N(Cc2ccncc2)CC)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C19H21N3O3/c1-3-22(12-13-6-8-20-9-7-13)19(24)16-11-18(23)21-17-5-4-14(25-2)10-15(16)17/h4-10,16H,3,11-12H2,1-2H3,(H,21,23)
• InChIKey: KEMUCJVGPDHWGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.224319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97610646
• LogD (pH = 7.4): 1.0840906
• Log P: 1.0857103
• 摩尔折射率: 95.7089 cm^3
• 极化性: 36.106968 Å^3
• 极化表面积: 71.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.06
• 极化表面积: 71.53 Å^2