3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propanoic acid

• ChemBase编号: 11284
• 分子式: C13H16N2O4S
• 平均质量: 296.34214
• 单一同位素质量: 296.083078
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)N)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1sc2c(c1C(=O)N)CCCC2
• InChI: InChI=1S/C13H16N2O4S/c14-12(19)11-7-3-1-2-4-8(7)20-13(11)15-9(16)5-6-10(17)18/h1-6H2,(H2,14,19)(H,15,16)(H,17,18)
• InChIKey: NANHAPIFVWUPQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propanoic acid
• 别名: N-(3-Carbamoyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-succinamic acid

登记号

• MDL号: MFCD01172411
• PubChem SID: 160974591
• PubChem CID: 726167

理论计算性质

• Acid pKa: 4.2300563
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.77730244
• LogD (pH = 7.4): -0.9455438
• Log P: 2.0675907
• 摩尔折射率: 74.5787 cm^3
• 极化性: 27.558186 Å^3
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false