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

• ChemBase编号: 858301
• 分子式: C28H27N3O4
• 平均质量: 469.53168
• 单一同位素质量: 469.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C28H27N3O4/c1-4-14-29-27(33)24-16-31(15-21-13-12-18(2)35-21)17-25(26(24)32)28(34)30-19(3)22-11-7-9-20-8-5-6-10-23(20)22/h4-13,16-17,19H,1,14-15H2,2-3H3,(H,29,33)(H,30,34)
• InChIKey: JYFMXETUJZOSHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5108082
• LogD (pH = 7.4): 3.5108082
• Log P: 3.5108085
• 摩尔折射率: 135.295 cm^3
• 极化性: 52.162216 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -7.97
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8