1-(methoxymethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 450611
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: C(=O)(C1(COC)CCC1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C16H23NO2S/c1-17(11-13-6-4-7-14(10-13)20-3)15(18)16(12-19-2)8-5-9-16/h4,6-7,10H,5,8-9,11-12H2,1-3H3
• InChIKey: UPONMZALFZTBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-methyl-N-[3-(methylthio)benzyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9124885
• LogD (pH = 7.4): 2.9124887
• Log P: 2.9124887
• 摩尔折射率: 84.6579 cm^3
• 极化性: 32.953327 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.12
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6