N-(1,3-benzothiazol-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 606206
• 分子式: C29H26N4O2S
• 平均质量: 494.60734
• 单一同位素质量: 494.17764709
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCc1nc2c(s1)cccc2)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C29H26N4O2S/c1-20-17-25(34)28(29(35)31-18-27-32-23-9-5-6-10-26(23)36-27)24(12-11-21-7-3-2-4-8-21)33(20)19-22-13-15-30-16-14-22/h2-10,13-17H,11-12,18-19H2,1H3,(H,31,35)
• InChIKey: YOVOUUMQRUOHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.041107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5882397
• LogD (pH = 7.4): 4.610193
• Log P: 4.6104827
• 摩尔折射率: 144.0285 cm^3
• 极化性: 55.305984 Å^3
• 极化表面积: 75.19 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: 2.95
• LOG S: -6.94
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8