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

• ChemBase编号: 570853
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(N2CCOCC2)c(CNC(=O)COc2ccc(cc2)C)cccn1
• Canonical SMILES: O=C(COc1ccc(cc1)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H23N3O3/c1-15-4-6-17(7-5-15)25-14-18(23)21-13-16-3-2-8-20-19(16)22-9-11-24-12-10-22/h2-8H,9-14H2,1H3,(H,21,23)
• InChIKey: ABUOYSHAQHURDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5488554
• LogD (pH = 7.4): 2.192528
• Log P: 2.2145143
• 摩尔折射率: 96.6382 cm^3
• 极化性: 36.667763 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6