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

• ChemBase编号: 318137
• 分子式: C22H22N4O3S2
• 平均质量: 454.56508
• 单一同位素质量: 454.11333258
• SMILES: c12c(nc(s1)NC(=O)c1cc(ccc1)C)CC(C(=O)N(Cc1nc(sc1)C)C)CC2=O
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C22H22N4O3S2/c1-12-5-4-6-14(7-12)20(28)25-22-24-17-8-15(9-18(27)19(17)31-22)21(29)26(3)10-16-11-30-13(2)23-16/h4-7,11,15H,8-10H2,1-3H3,(H,24,25,28)
• InChIKey: CJHPCZVICOPGNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.078358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.685803
• LogD (pH = 7.4): 2.6867645
• Log P: 2.6867857
• 摩尔折射率: 120.5384 cm^3
• 极化性: 45.1374 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: 2.34
• LOG S: -5.81
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5