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

• ChemBase编号: 469455
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1nc2c(s1)cccc2)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H26N4O3S/c1-13(2)26-11-14(19(27)15(12-26)21(29)25-22(3,4)5)20(28)23-10-18-24-16-8-6-7-9-17(16)30-18/h6-9,11-13H,10H2,1-5H3,(H,23,28)(H,25,29)
• InChIKey: FJIQEFRUCXIURR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.142435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4299092
• LogD (pH = 7.4): 2.4299595
• Log P: 2.4299607
• 摩尔折射率: 116.4808 cm^3
• 极化性: 45.664734 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.31
• LOG S: -6.5
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5