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

• ChemBase编号: 822706
• 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)CCCc1ccccc1)C(=O)NC)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N4O3S/c1-26-24(31)18-15-29(13-7-10-17-8-3-2-4-9-17)16-19(23(18)30)25(32)27-14-22-28-20-11-5-6-12-21(20)33-22/h2-6,8-9,11-12,15-16H,7,10,13-14H2,1H3,(H,26,31)(H,27,32)
• InChIKey: ZONHEFDHCVRFIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.025881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0602696
• LogD (pH = 7.4): 3.0603197
• Log P: 3.060321
• 摩尔折射率: 127.4764 cm^3
• 极化性: 49.65348 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: 1.71
• LOG S: -7.37
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8