N-[2-(3-methoxyphenyl)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}oxolane-3-carboxamide

• ChemBase编号: 825105
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCc1cc(OC)ccc1)C1COCC1
• Canonical SMILES: COc1cccc(c1)CCN(C(=O)C1COCC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H27NO3S/c1-25-20-5-3-4-17(14-20)10-12-23(22(24)19-11-13-26-16-19)15-18-6-8-21(27-2)9-7-18/h3-9,14,19H,10-13,15-16H2,1-2H3
• InChIKey: CEOQXPNJJOZGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}oxolane-3-carboxamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-N-[4-(methylthio)benzyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7575617
• LogD (pH = 7.4): 3.7575617
• Log P: 3.7575617
• 摩尔折射率: 111.4573 cm^3
• 极化性: 43.224964 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.94
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8