N3,N3-diethyl-1-[2-(4-methoxyphenyl)ethyl]-N5-[(5-methylfuran-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 401605
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: c1(c(=O)c(cn(c1)CCc1ccc(cc1)OC)C(=O)NCc1oc(cc1)C)C(=O)N(CC)CC
• Canonical SMILES: COc1ccc(cc1)CCn1cc(C(=O)NCc2ccc(o2)C)c(=O)c(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C26H31N3O5/c1-5-29(6-2)26(32)23-17-28(14-13-19-8-11-20(33-4)12-9-19)16-22(24(23)30)25(31)27-15-21-10-7-18(3)34-21/h7-12,16-17H,5-6,13-15H2,1-4H3,(H,27,31)
• InChIKey: XMMPCWJOLXXECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3,N3-diethyl-1-[2-(4-methoxyphenyl)ethyl]-N5-[(5-methylfuran-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3,N3-diethyl-1-[2-(4-methoxyphenyl)ethyl]-N5-[(5-methylfuran-2-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N,N-diethyl-1-[2-(4-methoxyphenyl)ethyl]-N'-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.19641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4417884
• LogD (pH = 7.4): 2.4417882
• Log P: 2.4417887
• 摩尔折射率: 130.8754 cm^3
• 极化性: 49.20551 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -6.24
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 7