4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]oxane-4-carboxylic acid

• ChemBase编号: 333778
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: C1(C(=O)O)(NC(=O)CCc2c(ncs2)C)CCOCC1
• Canonical SMILES: O=C(NC1(CCOCC1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C13H18N2O4S/c1-9-10(20-8-14-9)2-3-11(16)15-13(12(17)18)4-6-19-7-5-13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)
• InChIKey: HFGPRKZQKQQLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]oxane-4-carboxylic acid
• IUPAC传统名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]oxane-4-carboxylic acid
• 别名: 4-{[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0347924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4553587
• LogD (pH = 7.4): -3.1009681
• Log P: -0.08452941
• 摩尔折射率: 73.0234 cm^3
• 极化性: 28.270535 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.37
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5