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

• ChemBase编号: 447140
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C26H26N4O3S/c1-3-27-25(32)19-15-30(14-13-18-9-5-4-6-10-18)16-20(24(19)31)26(33)29(2)17-23-28-21-11-7-8-12-22(21)34-23/h4-12,15-16H,3,13-14,17H2,1-2H3,(H,27,32)
• InChIKey: TWLIMMYKYVPKRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.113722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1961856
• LogD (pH = 7.4): 3.196236
• Log P: 3.1962366
• 摩尔折射率: 132.5207 cm^3
• 极化性: 51.493855 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.77
• LOG S: -6.56
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7