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

• ChemBase编号: 605105
• 分子式: C25H24N4O3S
• 平均质量: 460.54806
• 单一同位素质量: 460.15691165
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N4O3S/c1-2-26-24(31)18-15-29(13-12-17-8-4-3-5-9-17)16-19(23(18)30)25(32)27-14-22-28-20-10-6-7-11-21(20)33-22/h3-11,15-16H,2,12-14H2,1H3,(H,26,31)(H,27,32)
• InChIKey: HGNDFJOXKVLMEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.090033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.972509
• LogD (pH = 7.4): 2.972559
• Log P: 2.9725604
• 摩尔折射率: 127.624 cm^3
• 极化性: 49.65268 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -7.42
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7