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

• ChemBase编号: 231475
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC1OCCC1)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1sc2c(c1C(=O)NCC1CCCO1)CCCC2
• InChI: InChI=1S/C18H24N2O5S/c21-14(7-8-15(22)23)20-18-16(12-5-1-2-6-13(12)26-18)17(24)19-10-11-4-3-9-25-11/h11H,1-10H2,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: NRYGPDHRLIEFSO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03970822
• PubChem SID: 164287385
• PubChem CID: 3746570

理论计算性质

• Acid pKa: 4.154638
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3481363
• LogD (pH = 7.4): -0.35430875
• Log P: 2.7098558
• 摩尔折射率: 97.7301 cm^3
• 极化性: 36.70879 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 151 - 153°C
• 疏水性(logP): 2.339

产品相关信息

• 纯度: 95%