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

• ChemBase编号: 643052
• 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)NC(C)(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)NC(C)(C)C)C(C)C)C
• InChI: InChI=1S/C27H33N3O4/c1-16(2)30-14-22(24(31)23(15-30)26(33)29-27(4,5)6)25(32)28-17(3)18-8-9-20-13-21(34-7)11-10-19(20)12-18/h8-17H,1-7H3,(H,28,32)(H,29,33)
• InChIKey: QPYGLZQZARHBPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-isopropyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-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: 14.142799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4649484
• LogD (pH = 7.4): 3.464949
• Log P: 3.464949
• 摩尔折射率: 133.4153 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -7.28
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5