N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 777274
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: s1c(C(=O)NCCc2cc(c(cc2)OC)OC)ccc1C1OCCC1
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H23NO4S/c1-22-14-6-5-13(12-16(14)23-2)9-10-20-19(21)18-8-7-17(25-18)15-4-3-11-24-15/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,20,21)
• InChIKey: RESXVKJZMYAKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.884916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.132016
• LogD (pH = 7.4): 3.132016
• Log P: 3.132016
• 摩尔折射率: 97.7794 cm^3
• 极化性: 37.497726 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.89
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7