N-[(5-ethylpyridin-2-yl)methyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 617386
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(C(=O)N(Cc2ncc(cc2)CC)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CC(=O)Nc2c1cc(OC)cc2)C
• InChI: InChI=1S/C20H23N3O3/c1-4-13-5-6-14(21-11-13)12-23(2)20(25)17-10-19(24)22-18-8-7-15(26-3)9-16(17)18/h5-9,11,17H,4,10,12H2,1-3H3,(H,22,24)
• InChIKey: YQDLEIAFVDVNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-6-methoxy-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7194983
• LogD (pH = 7.4): 1.7677107
• Log P: 1.7683643
• 摩尔折射率: 100.0803 cm^3
• 极化性: 37.870323 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.26
• LOG S: -1.55
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5