N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 725048
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)CNC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-14-9-12-19(27-14)18(24(2)3)13-22-20(25)16-10-11-17(23-21(16)26)15-7-5-4-6-8-15/h4-12,18H,13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: VBSPGUUMXILYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.111379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67941165
• LogD (pH = 7.4): 0.9847716
• Log P: 1.3814356
• 摩尔折射率: 106.3641 cm^3
• 极化性: 39.76564 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.89
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 6