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

• ChemBase编号: 469660
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1nc2c(s1)cccc2)C)C1CCCCC1
• InChI: InChI=1S/C23H26N4O3S/c1-24-22(29)16-12-27(15-8-4-3-5-9-15)13-17(21(16)28)23(30)26(2)14-20-25-18-10-6-7-11-19(18)31-20/h6-7,10-13,15H,3-5,8-9,14H2,1-2H3,(H,24,29)
• InChIKey: ZCGNQTKCCMBHHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6255138
• LogD (pH = 7.4): 2.625564
• Log P: 2.6255648
• 摩尔折射率: 119.4187 cm^3
• 极化性: 46.7791 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.18
• LOG S: -5.71
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5