2-(3-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 664974
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N(Cc1cscc1)(Cc1cc(OCC(=O)N)ccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1cccc(c1)OCC(=O)N)C
• InChI: InChI=1S/C18H24N2O2S/c1-3-14(2)20(11-16-7-8-23-13-16)10-15-5-4-6-17(9-15)22-12-18(19)21/h4-9,13-14H,3,10-12H2,1-2H3,(H2,19,21)
• InChIKey: WBXKLKQPWNFIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(3-{[sec-butyl(3-thienylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.392592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.044055227
• LogD (pH = 7.4): 1.6518953
• Log P: 3.2288325
• 摩尔折射率: 94.3805 cm^3
• 极化性: 36.70668 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: 3.17
• LOG S: -4.33
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 9