2-(3-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}phenoxy)acetamide

• ChemBase编号: 494813
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N(C1CC1)(Cc1cc(OCC(=O)N)ccc1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C1CC1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C20H24N2O2S/c1-25-19-9-5-15(6-10-19)12-22(17-7-8-17)13-16-3-2-4-18(11-16)24-14-20(21)23/h2-6,9-11,17H,7-8,12-14H2,1H3,(H2,21,23)
• InChIKey: CXUSCIYITCDAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}phenoxy)acetamide
• 别名: 2-[3-({cyclopropyl[4-(methylthio)benzyl]amino}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.434467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39120606
• LogD (pH = 7.4): 2.1464484
• Log P: 3.2462668
• 摩尔折射率: 103.5534 cm^3
• 极化性: 40.37901 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.42
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 9