N-ethyl-2-{4-[(3-phenoxyphenyl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 559927
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(CC(=O)NCC)COCC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CCNC(=O)CC1COCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-2-22-21(24)14-18-16-25-12-11-23(18)15-17-7-6-10-20(13-17)26-19-8-4-3-5-9-19/h3-10,13,18H,2,11-12,14-16H2,1H3,(H,22,24)
• InChIKey: IRAGXZAWOONDTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.516133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4391303
• LogD (pH = 7.4): 2.650152
• Log P: 2.7447338
• 摩尔折射率: 101.8377 cm^3
• 极化性: 39.92596 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.07
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7