4-(dimethyl-1,3-thiazole-5-carbonyl)morpholine-2-carboxylic acid

• ChemBase编号: 544996
• 分子式: C11H14N2O4S
• 平均质量: 270.30486
• 单一同位素质量: 270.06742794
• SMILES: c1(C(=O)N2CC(C(=O)O)OCC2)c(nc(s1)C)C
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C11H14N2O4S/c1-6-9(18-7(2)12-6)10(14)13-3-4-17-8(5-13)11(15)16/h8H,3-5H2,1-2H3,(H,15,16)
• InChIKey: RVLJPCVAFAWEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-thiazole-5-carbonyl)morpholine-2-carboxylic acid
• IUPAC传统名: 4-(dimethyl-1,3-thiazole-5-carbonyl)morpholine-2-carboxylic acid
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.740019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9896818
• LogD (pH = 7.4): -3.5082088
• Log P: -0.32442725
• 摩尔折射率: 63.8589 cm^3
• 极化性: 24.379595 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -1.58
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2