N-[2-(benzylsulfanyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 409699
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: C1(C(=O)NCCSCc2ccccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C16H23NO2S/c1-19-13-16(8-5-9-16)15(18)17-10-11-20-12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,17,18)
• InChIKey: YAAAWTXLEULWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.813657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7491865
• LogD (pH = 7.4): 2.7491865
• Log P: 2.7491865
• 摩尔折射率: 84.1774 cm^3
• 极化性: 32.9759 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.78
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 8