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

• ChemBase编号: 523176
• 分子式: C26H26N4O4
• 平均质量: 458.50904
• 单一同位素质量: 458.19540533
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N4O4/c1-3-11-27-25(32)21-15-30(14-19-9-8-17(2)34-19)16-22(24(21)31)26(33)28-12-10-18-13-29-23-7-5-4-6-20(18)23/h3-9,13,15-16,29H,1,10-12,14H2,2H3,(H,27,32)(H,28,33)
• InChIKey: ORTXPGHSWOZZIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625518
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4921796
• LogD (pH = 7.4): 2.4921799
• Log P: 2.4921799
• 摩尔折射率: 130.2675 cm^3
• 极化性: 49.860832 Å^3
• 极化表面积: 107.44 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: 3
• Log P: 1.43
• LOG S: -8.14
• 极化表面积: 109.13 Å^2
• 可自由旋转的化学键: 9