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

• ChemBase编号: 488890
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(c2ccc(c3cc(c(NC(=O)C)cc3)CC)cc2)C)CCOCC1
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C22H28N2O2/c1-4-18-15-21(9-10-22(18)23-17(3)25)20-7-5-19(6-8-20)16(2)24-11-13-26-14-12-24/h5-10,15-16H,4,11-14H2,1-3H3,(H,23,25)
• InChIKey: XKFFVPRBVORNAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9045393
• LogD (pH = 7.4): 3.565766
• Log P: 3.955643
• 摩尔折射率: 107.7354 cm^3
• 极化性: 42.344418 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.56
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5