N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 468006
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: c1(c(CNC(=O)Cc2cscc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(Cc1ccsc1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H18N2O2S/c1-14-5-2-3-7-17(14)23-19-16(6-4-9-20-19)12-21-18(22)11-15-8-10-24-13-15/h2-10,13H,11-12H2,1H3,(H,21,22)
• InChIKey: LBKORQYYLMRETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.940709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9230711
• LogD (pH = 7.4): 3.9231355
• Log P: 3.9231362
• 摩尔折射率: 95.2415 cm^3
• 极化性: 36.495262 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.95
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6