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

• ChemBase编号: 485040
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1nc2c(s1)cccc2)C(=O)N(C)C
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C24H28N4O3S/c1-27(2)24(31)18-15-28(13-16-8-4-3-5-9-16)14-17(22(18)29)23(30)25-12-21-26-19-10-6-7-11-20(19)32-21/h6-7,10-11,14-16H,3-5,8-9,12-13H2,1-2H3,(H,25,30)
• InChIKey: TXDKEVGJFHBCGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.15805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.940526
• LogD (pH = 7.4): 2.9405763
• Log P: 2.9405775
• 摩尔折射率: 124.1495 cm^3
• 极化性: 48.61848 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: 1.58
• LOG S: -6.2
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6