N3-(1,3-benzothiazol-2-ylmethyl)-1-cyclohexyl-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 558783
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1nc2c(s1)cccc2)C1CCCCC1
• InChI: InChI=1S/C22H24N4O3S/c1-23-21(28)15-12-26(14-7-3-2-4-8-14)13-16(20(15)27)22(29)24-11-19-25-17-9-5-6-10-18(17)30-19/h5-6,9-10,12-14H,2-4,7-8,11H2,1H3,(H,23,28)(H,24,29)
• InChIKey: FPAGASGVWQXZLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.070611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4018373
• LogD (pH = 7.4): 2.4018872
• Log P: 2.4018886
• 摩尔折射率: 114.522 cm^3
• 极化性: 44.940254 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -6.54
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5