5-{[(4-methanesulfonylmorpholin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 615776
• 分子式: C12H16N2O6S2
• 平均质量: 348.39524
• 单一同位素质量: 348.04497824
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1sc(cc1)C(=O)O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H16N2O6S2/c1-22(18,19)14-4-5-20-8(7-14)6-13-11(15)9-2-3-10(21-9)12(16)17/h2-3,8H,4-7H2,1H3,(H,13,15)(H,16,17)
• InChIKey: FDQISMXNNMIWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methanesulfonylmorpholin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(4-methanesulfonylmorpholin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-[({[4-(methylsulfonyl)morpholin-2-yl]methyl}amino)carbonyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.293901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8563323
• LogD (pH = 7.4): -4.0950756
• Log P: -0.66768986
• 摩尔折射率: 78.5993 cm^3
• 极化性: 30.831644 Å^3
• 极化表面积: 113.01 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: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.97
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 4