N,6,6-trimethyl-5-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}thiomorpholine-3-carboxamide

• ChemBase编号: 507732
• 分子式: C15H23N3O2S2
• 平均质量: 341.49202
• 单一同位素质量: 341.12316899
• SMILES: n1c(scc1CN(C(=O)C1NC(=O)C(SC1)(C)C)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C15H23N3O2S2/c1-9(2)12-16-10(7-21-12)6-18(5)13(19)11-8-22-15(3,4)14(20)17-11/h7,9,11H,6,8H2,1-5H3,(H,17,20)
• InChIKey: ZMZGPBSXGSTRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6,6-trimethyl-5-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}thiomorpholine-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,6,6-trimethyl-5-oxo-3-thiomorpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.90217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5383599
• LogD (pH = 7.4): 1.5388273
• Log P: 1.5389559
• 摩尔折射率: 89.6706 cm^3
• 极化性: 34.919815 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.04
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4