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

• ChemBase编号: 401010
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCCc1cccc(c1)OC
• InChI: InChI=1S/C25H27N3O5/c1-4-11-26-24(30)21-15-28(14-20-9-8-17(2)33-20)16-22(23(21)29)25(31)27-12-10-18-6-5-7-19(13-18)32-3/h4-9,13,15-16H,1,10-12,14H2,2-3H3,(H,26,30)(H,27,31)
• InChIKey: NQKABBXHHHKCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)ethyl]-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.489384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2357464
• LogD (pH = 7.4): 2.2357466
• Log P: 2.2357466
• 摩尔折射率: 125.6442 cm^3
• 极化性: 47.198914 Å^3
• 极化表面积: 100.88 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: 2
• Log P: 1.36
• LOG S: -6.85
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 9