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

• ChemBase编号: 668752
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(OCC(=O)N)ccc(c1)C)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1c1ccc(cc1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C21H26N2O3/c1-15-3-8-20(26-14-21(22)24)19(13-15)18-6-4-17(5-7-18)16(2)23-9-11-25-12-10-23/h3-8,13,16H,9-12,14H2,1-2H3,(H2,22,24)
• InChIKey: WODSUCHBSJPTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-methyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenoxy)acetamide
• 别名: 2-{[5-methyl-4'-(1-morpholin-4-ylethyl)biphenyl-2-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.82983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7758776
• LogD (pH = 7.4): 2.4212594
• Log P: 2.7867334
• 摩尔折射率: 102.6414 cm^3
• 极化性: 41.159206 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: 2.44
• LOG S: -3.87
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6