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

• ChemBase编号: 786996
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C27H25N3O4/c1-3-13-28-26(32)23-16-30(15-21-12-11-18(2)34-21)17-24(25(23)31)27(33)29-14-20-9-6-8-19-7-4-5-10-22(19)20/h3-12,16-17H,1,13-15H2,2H3,(H,28,32)(H,29,33)
• InChIKey: ROVAKAGQZWLOOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.568751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0942333
• LogD (pH = 7.4): 3.0942335
• Log P: 3.0942335
• 摩尔折射率: 130.8762 cm^3
• 极化性: 50.31947 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: 2.48
• LOG S: -7.65
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8