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

• ChemBase编号: 731692
• 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)NC1CCCCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)NC1CCCCC1
• InChI: InChI=1S/C19H25N3O3S/c23-15-10-12(18(25)20-13-7-2-1-3-8-13)9-14-16(15)26-19(21-14)22-17(24)11-5-4-6-11/h11-13H,1-10H2,(H,20,25)(H,21,22,24)
• InChIKey: QDBZQFALRLRLFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.637883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5313435
• LogD (pH = 7.4): 2.531108
• Log P: 2.5313466
• 摩尔折射率: 99.2049 cm^3
• 极化性: 37.9388 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.51
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4