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

• ChemBase编号: 363529
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC(C)C)C
• InChI: InChI=1S/C30H31N3O4/c1-19(2)31-29(35)26-17-33(16-21-8-6-5-7-9-21)18-27(28(26)34)30(36)32-20(3)22-10-11-24-15-25(37-4)13-12-23(24)14-22/h5-15,17-20H,16H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: YYRUXAKEILJWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-isopropyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-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: 14.080128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1354623
• LogD (pH = 7.4): 4.1354623
• Log P: 4.1354623
• 摩尔折射率: 144.2223 cm^3
• 极化性: 56.30009 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: 3.1
• LOG S: -7.93
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6