2-(3-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenoxy)acetamide

• ChemBase编号: 842775
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(c2ccc(c3cc(OCC(=O)N)ccc3)cc2)C)CCOCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H24N2O3/c1-15(22-9-11-24-12-10-22)16-5-7-17(8-6-16)18-3-2-4-19(13-18)25-14-20(21)23/h2-8,13,15H,9-12,14H2,1H3,(H2,21,23)
• InChIKey: IBCAXYXZTYEZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenoxy)acetamide
• 别名: 2-{[4'-(1-morpholin-4-ylethyl)biphenyl-3-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.788278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23120366
• LogD (pH = 7.4): 1.8889799
• Log P: 2.2733119
• 摩尔折射率: 97.6002 cm^3
• 极化性: 39.391075 Å^3
• 极化表面积: 64.79 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: 1.67
• LOG S: -3.11
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6