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

• ChemBase编号: 328826
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: c1(c(=O)c(cn(c1)CCc1ccc(cc1)OC)C(=O)NCc1oc(cc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccc(cc1)CCn1cc(C(=O)NCc2ccc(o2)C)c(=O)c(c1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C27H33N3O5/c1-18(2)15-29(4)27(33)24-17-30(13-12-20-7-10-21(34-5)11-8-20)16-23(25(24)31)26(32)28-14-22-9-6-19(3)35-22/h6-11,16-18H,12-15H2,1-5H3,(H,28,32)
• InChIKey: APAJVVXPFPVPGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9724753
• LogD (pH = 7.4): 2.9724755
• Log P: 2.972476
• 摩尔折射率: 135.1224 cm^3
• 极化性: 51.04302 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: 2.14
• LOG S: -6.51
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 8