2-ethyl-6-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 550986
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CCc1c(C(=O)NCc2ccc3c(c2)CCCN3C)c(=O)cc(n1Cc1ccc(o1)C)C
• InChI: InChI=1S/C26H31N3O3/c1-5-22-25(24(30)13-17(2)29(22)16-21-10-8-18(3)32-21)26(31)27-15-19-9-11-23-20(14-19)7-6-12-28(23)4/h8-11,13-14H,5-7,12,15-16H2,1-4H3,(H,27,31)
• InChIKey: GMEVAQRCLYYJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-6-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxopyridine-3-carboxamide
• 别名: 2-ethyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.049341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7933102
• LogD (pH = 7.4): 3.887358
• Log P: 3.8886993
• 摩尔折射率: 130.9715 cm^3
• 极化性: 47.70718 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -7.0
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 5