5-{[2-(naphthalen-2-yloxy)propanamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 528861
• 分子式: C19H17NO4S
• 平均质量: 355.40758
• 单一同位素质量: 355.08782903
• SMILES: c1(sc(cc1)CNC(=O)C(Oc1cc2c(cc1)cccc2)C)C(=O)O
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C19H17NO4S/c1-12(18(21)20-11-16-8-9-17(25-16)19(22)23)24-15-7-6-13-4-2-3-5-14(13)10-15/h2-10,12H,11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: JDQCLXNTFMNGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(naphthalen-2-yloxy)propanamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(naphthalen-2-yloxy)propanamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[2-(2-naphthyloxy)propanoyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3359585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5472308
• LogD (pH = 7.4): 0.27767602
• Log P: 3.695909
• 摩尔折射率: 94.8116 cm^3
• 极化性: 37.669918 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.04
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6