methyl 3-cyclohexaneamido-5-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)benzoate

• ChemBase编号: 571117
• 分子式: C21H25N3O4S2
• 平均质量: 447.5709
• 单一同位素质量: 447.1286483
• SMILES: c1(nc(sc1)SC)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1cc(NC(=O)C2CCCCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C21H25N3O4S2/c1-28-20(27)15-8-13(11-22-19(26)17-12-30-21(24-17)29-2)9-16(10-15)23-18(25)14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: BZRUFGQFOULNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexaneamido-5-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-cyclohexaneamido-5-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)benzoate
• 别名: methyl 3-[(cyclohexylcarbonyl)amino]-5-[({[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.456977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.483835
• LogD (pH = 7.4): 4.4838347
• Log P: 4.483835
• 摩尔折射率: 119.8048 cm^3
• 极化性: 45.143513 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.72
• LOG S: -7.22
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6