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

• ChemBase编号: 607468
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(N2CCOCC2)c(CNC(=O)COc2ccc(Cl)cc2)cccn1
• Canonical SMILES: O=C(COc1ccc(cc1)Cl)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H20ClN3O3/c19-15-3-5-16(6-4-15)25-13-17(23)21-12-14-2-1-7-20-18(14)22-8-10-24-11-9-22/h1-7H,8-13H2,(H,21,23)
• InChIKey: SVVJLFRWIDFUMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.135726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6394787
• LogD (pH = 7.4): 2.2831507
• Log P: 2.3051376
• 摩尔折射率: 96.4018 cm^3
• 极化性: 36.79375 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: 2.43
• LOG S: -3.49
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6