2-cyclobutaneamido-N-[2-(methylsulfanyl)ethyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 584071
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)NCCSC)CC2=O
• Canonical SMILES: CSCCNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1
• InChI: InChI=1S/C16H21N3O3S2/c1-23-6-5-17-14(21)10-7-11-13(12(20)8-10)24-16(18-11)19-15(22)9-3-2-4-9/h9-10H,2-8H2,1H3,(H,17,21)(H,18,19,22)
• InChIKey: NWNQHGYPAHACQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.637926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5244422
• LogD (pH = 7.4): 1.5242066
• Log P: 1.5244452
• 摩尔折射率: 95.3166 cm^3
• 极化性: 36.22859 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 1.36
• LOG S: -4.13
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5