N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 697420
• 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(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C18H21NO2S2/c1-19(12-13-5-3-6-14(11-13)22-2)18(20)17-9-8-16(23-17)15-7-4-10-21-15/h3,5-6,8-9,11,15H,4,7,10,12H2,1-2H3
• InChIKey: BDIFJSSTJOXYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0105906
• LogD (pH = 7.4): 4.0105906
• Log P: 4.0105906
• 摩尔折射率: 97.7536 cm^3
• 极化性: 37.315567 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.28
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5