3-(furan-2-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)propanoic acid

• ChemBase编号: 602350
• 分子式: C16H17NO4S
• 平均质量: 319.37548
• 单一同位素质量: 319.08782903
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NC(C(=O)O)Cc1occc1
• Canonical SMILES: OC(=O)C(NC(=O)c1cc2c(s1)CCCC2)Cc1ccco1
• InChI: InChI=1S/C16H17NO4S/c18-15(14-8-10-4-1-2-6-13(10)22-14)17-12(16(19)20)9-11-5-3-7-21-11/h3,5,7-8,12H,1-2,4,6,9H2,(H,17,18)(H,19,20)
• InChIKey: YCOLDUAMOFNIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)propanoic acid
• IUPAC传统名: 3-(furan-2-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)propanoic acid
• 别名: 3-(2-furyl)-N-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)alanine

理论计算性质

JChem

• Acid pKa: 3.7892363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3671632
• LogD (pH = 7.4): -0.1875367
• Log P: 3.0797563
• 摩尔折射率: 82.0421 cm^3
• 极化性: 30.901787 Å^3
• 极化表面积: 79.54 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: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.12
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5