2-(4-methoxyphenoxy)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 642557
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(N2CCOCC2)c(CNC(=O)COc2ccc(cc2)OC)cccn1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H23N3O4/c1-24-16-4-6-17(7-5-16)26-14-18(23)21-13-15-3-2-8-20-19(15)22-9-11-25-12-10-22/h2-8H,9-14H2,1H3,(H,21,23)
• InChIKey: KTNVWPLKKDDLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxy)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methoxyphenoxy)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(4-methoxyphenoxy)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.708934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.87776273
• LogD (pH = 7.4): 1.5214354
• Log P: 1.5434216
• 摩尔折射率: 98.0602 cm^3
• 极化性: 37.436325 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.63
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6