tert-butyl N-(2-{[(tert-butoxy)carbonyl]amino}-1-(2-methyl-1,3-thiazol-4-yl)ethyl)carbamate

• ChemBase编号: 248255
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: c1(nc(sc1)C)C(NC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H27N3O4S/c1-10-18-12(9-24-10)11(19-14(21)23-16(5,6)7)8-17-13(20)22-15(2,3)4/h9,11H,8H2,1-7H3,(H,17,20)(H,19,21)
• InChIKey: HBVKRUCASZMYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(2-{[(tert-butoxy)carbonyl]amino}-1-(2-methyl-1,3-thiazol-4-yl)ethyl)carbamate
• IUPAC传统名: tert-butyl N-{2-[(tert-butoxycarbonyl)amino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl}carbamate
• 别名: tert-butyl N-(2-{[(tert-butoxy)carbonyl]amino}-1-(2-methyl-1,3-thiazol-4-yl)ethyl)carbamate

登记号

• PubChem SID: 164304165
• PubChem CID: 71758425

理论计算性质

• Acid pKa: 13.420991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3607192
• LogD (pH = 7.4): 2.3615005
• Log P: 2.361511
• 摩尔折射率: 91.0994 cm^3
• 极化性: 35.854023 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.734

产品相关信息

• 纯度: 95%