1-(4-fluorophenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 499896
• 分子式: C19H20FNOS
• 平均质量: 329.4316032
• 单一同位素质量: 329.12496349
• SMILES: C1(C(=O)N(Cc2cc(SC)ccc2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H20FNOS/c1-21(13-14-4-3-5-17(12-14)23-2)18(22)19(10-11-19)15-6-8-16(20)9-7-15/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: GSCLHLGUTLZKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-methyl-N-[3-(methylthio)benzyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3820705
• LogD (pH = 7.4): 4.3820705
• Log P: 4.3820705
• 摩尔折射率: 93.8424 cm^3
• 极化性: 35.976715 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.65
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5