N-methyl-5-(oxolan-2-yl)-N-[2-(phenylsulfanyl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 567683
• 分子式: C18H21NO2S2
• 平均质量: 347.49484
• 单一同位素质量: 347.10137092
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(CCSc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)CCSc1ccccc1
• InChI: InChI=1S/C18H21NO2S2/c1-19(11-13-22-14-6-3-2-4-7-14)18(20)17-10-9-16(23-17)15-8-5-12-21-15/h2-4,6-7,9-10,15H,5,8,11-13H2,1H3
• InChIKey: BDCLOWGXANDSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(oxolan-2-yl)-N-[2-(phenylsulfanyl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(oxolan-2-yl)-N-[2-(phenylsulfanyl)ethyl]thiophene-2-carboxamide
• 别名: N-methyl-N-[2-(phenylthio)ethyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.828153
• LogD (pH = 7.4): 3.828153
• Log P: 3.828153
• 摩尔折射率: 97.4332 cm^3
• 极化性: 37.320953 Å^3

Provided by Chembridge

• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.47