N3-tert-butyl-N5-(2,2-diphenylethyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 528660
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(c1ccccc1)c1ccccc1)C(=O)NC(C)(C)C
• Canonical SMILES: CC(n1cc(C(=O)NCC(c2ccccc2)c2ccccc2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C28H33N3O3/c1-19(2)31-17-23(25(32)24(18-31)27(34)30-28(3,4)5)26(33)29-16-22(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,17-19,22H,16H2,1-5H3,(H,29,33)(H,30,34)
• InChIKey: RCHORZIFFWOKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-N5-(2,2-diphenylethyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-N5-(2,2-diphenylethyl)-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-N'-(2,2-diphenylethyl)-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.897688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.004006
• LogD (pH = 7.4): 4.0040064
• Log P: 4.0040064
• 摩尔折射率: 135.4047 cm^3
• 极化性: 51.802784 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -7.37
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7