5-(methoxymethyl)-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 858047
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: c1(sc(cc1)COC)C(=O)NCCc1c(OC(C)C)cccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCCc1ccccc1OC(C)C
• InChI: InChI=1S/C18H23NO3S/c1-13(2)22-16-7-5-4-6-14(16)10-11-19-18(20)17-9-8-15(23-17)12-21-3/h4-9,13H,10-12H2,1-3H3,(H,19,20)
• InChIKey: XWDQNQQPLZPPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-isopropoxyphenyl)ethyl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[2-(2-isopropoxyphenyl)ethyl]-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.902322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5975058
• LogD (pH = 7.4): 3.5975056
• Log P: 3.5975058
• 摩尔折射率: 93.2724 cm^3
• 极化性: 35.684765 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.41
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8