4-methoxy-N-methyl-3-[3-(methylsulfanyl)phenyl]benzamide

• ChemBase编号: 771647
• 分子式: C16H17NO2S
• 平均质量: 287.37668
• 单一同位素质量: 287.09799979
• SMILES: c1(cc(C(=O)NC)ccc1OC)c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)c1cc(ccc1OC)C(=O)NC
• InChI: InChI=1S/C16H17NO2S/c1-17-16(18)12-7-8-15(19-2)14(10-12)11-5-4-6-13(9-11)20-3/h4-10H,1-3H3,(H,17,18)
• InChIKey: YGEWFRSBESSPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-3-[3-(methylsulfanyl)phenyl]benzamide
• IUPAC传统名: 4-methoxy-N-methyl-3-[3-(methylsulfanyl)phenyl]benzamide
• 别名: 6-methoxy-N-methyl-3'-(methylthio)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.178422
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.165333
• LogD (pH = 7.4): 3.1653335
• Log P: 3.1653335
• 摩尔折射率: 84.3914 cm^3
• 极化性: 33.375473 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.88
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4