N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N3-(2-phenylethyl)-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 699479
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H27N3O4/c1-4-13-26-24(30)21-16-28(15-20-11-10-18(2)32-20)17-22(23(21)29)25(31)27(3)14-12-19-8-6-5-7-9-19/h4-11,16-17H,1,12-15H2,2-3H3,(H,26,30)
• InChIKey: QGTBQDOSVKQMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N3-(2-phenylethyl)-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N3-(2-phenylethyl)-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N'-allyl-N-methyl-1-[(5-methyl-2-furyl)methyl]-4-oxo-N-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.771405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6170936
• LogD (pH = 7.4): 2.617094
• Log P: 2.617094
• 摩尔折射率: 124.0777 cm^3
• 极化性: 46.50858 Å^3
• 极化表面积: 82.86 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: 1.14
• LOG S: -6.42
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 9