N-ethyl-N-(2-methylprop-2-en-1-yl)-7-oxo-2-(thiophene-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 366401
• 分子式: C19H21N3O3S2
• 平均质量: 403.51834
• 单一同位素质量: 403.10243355
• SMILES: c12c(nc(s1)NC(=O)c1cscc1)CC(C(=O)N(CC(=C)C)CC)CC2=O
• Canonical SMILES: CCN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cscc1)CC(=C)C
• InChI: InChI=1S/C19H21N3O3S2/c1-4-22(9-11(2)3)18(25)13-7-14-16(15(23)8-13)27-19(20-14)21-17(24)12-5-6-26-10-12/h5-6,10,13H,2,4,7-9H2,1,3H3,(H,20,21,24)
• InChIKey: UDBQGMDZYOFPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-7-oxo-2-(thiophene-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-7-oxo-2-(thiophene-3-amido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-ethyl-N-(2-methyl-2-propen-1-yl)-7-oxo-2-[(3-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.801573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6974201
• LogD (pH = 7.4): 2.697259
• Log P: 2.6974227
• 摩尔折射率: 107.0568 cm^3
• 极化性: 40.036774 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.23
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5