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

• ChemBase编号: 466965
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1c(=O)cc(n(c1CC)Cc1ccc(o1)C)C)CC
• InChI: InChI=1S/C21H31N3O3/c1-6-18-20(21(26)22-11-12-23(7-2)8-3)19(25)13-15(4)24(18)14-17-10-9-16(5)27-17/h9-10,13H,6-8,11-12,14H2,1-5H3,(H,22,26)
• InChIKey: PWFFRDSUJONHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2119665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45452645
• LogD (pH = 7.4): 1.314084
• Log P: 2.3039854
• 摩尔折射率: 111.536 cm^3
• 极化性: 41.15323 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.71
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 5