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

• ChemBase编号: 521906
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C23H28N4O3S/c1-14(2)27-11-15(21(29)25-23(3,4)5)20(28)16(12-27)22(30)26(6)13-19-24-17-9-7-8-10-18(17)31-19/h7-12,14H,13H2,1-6H3,(H,25,29)
• InChIKey: KJQCAQKAVBOABP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.971452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.653586
• LogD (pH = 7.4): 2.6536362
• Log P: 2.653637
• 摩尔折射率: 121.3775 cm^3
• 极化性: 47.50436 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.68
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5