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

• ChemBase编号: 629434
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)N(CC(=C)C)CC)CC2=O
• Canonical SMILES: CCN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)CC(=C)C
• InChI: InChI=1S/C19H25N3O3S/c1-4-22(10-11(2)3)18(25)13-8-14-16(15(23)9-13)26-19(20-14)21-17(24)12-6-5-7-12/h12-13H,2,4-10H2,1,3H3,(H,20,21,24)
• InChIKey: JGTPDXTVHZHKBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.637536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2871678
• LogD (pH = 7.4): 2.2869322
• Log P: 2.2871711
• 摩尔折射率: 101.2807 cm^3
• 极化性: 38.407135 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: 2.39
• LOG S: -3.91
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5