N-(diphenylmethyl)-7-oxo-2-(pyridine-4-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 356152
• 分子式: C27H22N4O3S
• 平均质量: 482.55358
• 单一同位素质量: 482.14126158
• SMILES: c12c(nc(s1)NC(=O)c1ccncc1)CC(C(=O)NC(c1ccccc1)c1ccccc1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccncc1)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H22N4O3S/c32-22-16-20(15-21-24(22)35-27(29-21)31-25(33)19-11-13-28-14-12-19)26(34)30-23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,23H,15-16H2,(H,30,34)(H,29,31,33)
• InChIKey: MUUWTKMRHDWAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-7-oxo-2-(pyridine-4-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-(diphenylmethyl)-7-oxo-2-(pyridine-4-amido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-(diphenylmethyl)-2-(isonicotinoylamino)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.16651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.65272
• LogD (pH = 7.4): 3.6528535
• Log P: 3.6529264
• 摩尔折射率: 133.5995 cm^3
• 极化性: 50.615482 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -5.82
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6