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

• ChemBase编号: 596708
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O5/c1-3-13-29-26(33)23-17-31(16-22-10-9-20(2)36-22)18-24(25(23)32)27(34)30-19-28(11-14-35-15-12-28)21-7-5-4-6-8-21/h3-10,17-18H,1,11-16,19H2,2H3,(H,29,33)(H,30,34)
• InChIKey: NEPVEGQLASSCKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.529676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3138747
• LogD (pH = 7.4): 2.3138752
• Log P: 2.3138752
• 摩尔折射率: 137.6 cm^3
• 极化性: 52.004974 Å^3
• 极化表面积: 100.88 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -6.48
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 9