N-methyl-2-(3-methylbenzamido)-7-oxo-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 321011
• 分子式: C21H20N4O3S2
• 平均质量: 440.5385
• 单一同位素质量: 440.09768252
• SMILES: c12c(nc(s1)NC(=O)c1cc(ccc1)C)CC(C(=O)N(Cc1nccs1)C)CC2=O
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C21H20N4O3S2/c1-12-4-3-5-13(8-12)19(27)24-21-23-15-9-14(10-16(26)18(15)30-21)20(28)25(2)11-17-22-6-7-29-17/h3-8,14H,9-11H2,1-2H3,(H,23,24,27)
• InChIKey: GUIBWOCTEGFOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methylbenzamido)-7-oxo-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-methyl-2-(3-methylbenzamido)-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-methyl-2-[(3-methylbenzoyl)amino]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.077849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5552216
• LogD (pH = 7.4): 2.5554042
• Log P: 2.5554154
• 摩尔折射率: 115.9469 cm^3
• 极化性: 43.387844 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.51
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5