N3-methyl-N5-(2-methylpropyl)-N3-(naphthalen-1-ylmethyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 620975
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1cccc2c1cccc2)C)C(C)C)C
• InChI: InChI=1S/C26H31N3O3/c1-17(2)13-27-25(31)22-15-29(18(3)4)16-23(24(22)30)26(32)28(5)14-20-11-8-10-19-9-6-7-12-21(19)20/h6-12,15-18H,13-14H2,1-5H3,(H,27,31)
• InChIKey: KOQTVXUCAOMCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-N5-(2-methylpropyl)-N3-(naphthalen-1-ylmethyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-isopropyl-N3-methyl-N5-(2-methylpropyl)-N3-(naphthalen-1-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-isobutyl-1-isopropyl-N-methyl-N-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.445546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6200643
• LogD (pH = 7.4): 3.6200647
• Log P: 3.6200647
• 摩尔折射率: 127.3686 cm^3
• 极化性: 49.719246 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.05
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5