N3-[1-(6-methoxynaphthalen-2-yl)ethyl]-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 461207
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C)C
• InChI: InChI=1S/C27H33N3O4/c1-16(2)13-28-26(32)23-14-30(17(3)4)15-24(25(23)31)27(33)29-18(5)19-7-8-21-12-22(34-6)10-9-20(21)11-19/h7-12,14-18H,13H2,1-6H3,(H,28,32)(H,29,33)
• InChIKey: YVANQYLUJUZKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(6-methoxynaphthalen-2-yl)ethyl]-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-isopropyl-N3-[1-(6-methoxynaphthalen-2-yl)ethyl]-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-isobutyl-1-isopropyl-N'-[1-(6-methoxy-2-naphthyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.155352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.655292
• LogD (pH = 7.4): 3.6552923
• Log P: 3.6552925
• 摩尔折射率: 133.3539 cm^3
• 极化性: 52.22352 Å^3
• 极化表面积: 87.74 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: 2.99
• LOG S: -7.37
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5