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

• ChemBase编号: 462699
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(C(=O)N(Cc2nc(cc(c2)C)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C20H23N3O3/c1-12-7-13(2)21-14(8-12)11-23(3)20(25)17-10-19(24)22-18-6-5-15(26-4)9-16(17)18/h5-9,17H,10-11H2,1-4H3,(H,22,24)
• InChIKey: WQBNWPGDERQHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-6-methoxy-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(4,6-dimethyl-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): 1.0979986
• LogD (pH = 7.4): 1.4481372
• Log P: 1.4551657
• 摩尔折射率: 100.0708 cm^3
• 极化性: 37.79403 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.49
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4