N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 571697
• 分子式: C21H17N3O2S
• 平均质量: 375.44358
• 单一同位素质量: 375.1041478
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=c1[nH]c(ccc1C(=O)N(Cc1nc2c(s1)cccc2)C)c1ccccc1
• InChI: InChI=1S/C21H17N3O2S/c1-24(13-19-22-17-9-5-6-10-18(17)27-19)21(26)15-11-12-16(23-20(15)25)14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,23,25)
• InChIKey: RULUFXUYZKXIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4802244
• LogD (pH = 7.4): 2.479533
• Log P: 2.4802845
• 摩尔折射率: 106.4286 cm^3
• 极化性: 41.2256 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.38
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4