3-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylfuran-2-carboxamide

• ChemBase编号: 670630
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: C(=O)(c1c(cco1)C)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1occc1C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H21NO2S/c1-4-10-18(17(19)16-13(2)9-11-20-16)12-14-5-7-15(21-3)8-6-14/h5-9,11H,4,10,12H2,1-3H3
• InChIKey: DFKPRNBHTDCSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylfuran-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylfuran-2-carboxamide
• 别名: 3-methyl-N-[4-(methylthio)benzyl]-N-propyl-2-furamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0769267
• LogD (pH = 7.4): 4.0769267
• Log P: 4.0769267
• 摩尔折射率: 89.006 cm^3
• 极化性: 33.63431 Å^3
• 极化表面积: 33.45 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: 2
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.9
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 6