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

• ChemBase编号: 734583
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)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)C1CCCCC1)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C26H32N4O3S/c1-26(2,3)28-24(32)18-14-30(17-10-6-5-7-11-17)15-19(23(18)31)25(33)29(4)16-22-27-20-12-8-9-13-21(20)34-22/h8-9,12-15,17H,5-7,10-11,16H2,1-4H3,(H,28,32)
• InChIKey: YNRHHEDIADIZAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0176525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6794734
• LogD (pH = 7.4): 3.6795237
• Log P: 3.6795244
• 摩尔折射率: 133.2243 cm^3
• 极化性: 52.298695 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: 2.42
• LOG S: -6.91
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6