1-(methoxymethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}cyclobutane-1-carboxamide

• ChemBase编号: 387169
• 分子式: C17H25NO2S
• 平均质量: 307.4509
• 单一同位素质量: 307.16060005
• SMILES: C(=O)(C1(COC)CCC1)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C17H25NO2S/c1-14-5-7-15(8-6-14)21-12-11-18(2)16(19)17(13-20-3)9-4-10-17/h5-8H,4,9-13H2,1-3H3
• InChIKey: MRRIOXYXAQCWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.243472
• LogD (pH = 7.4): 3.2434723
• Log P: 3.2434723
• 摩尔折射率: 89.3787 cm^3
• 极化性: 34.72271 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.82
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7