2-cyclobutaneamido-N,N-diethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 603495
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)N(CC)CC)CC2=O
• Canonical SMILES: CCN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)CC
• InChI: InChI=1S/C17H23N3O3S/c1-3-20(4-2)16(23)11-8-12-14(13(21)9-11)24-17(18-12)19-15(22)10-6-5-7-10/h10-11H,3-9H2,1-2H3,(H,18,19,22)
• InChIKey: PWDHYJRTLXTFOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.637638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6693648
• LogD (pH = 7.4): 1.6691293
• Log P: 1.669368
• 摩尔折射率: 92.5846 cm^3
• 极化性: 34.992348 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.36
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3