ethyl 2-(4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-3-yl)acetate

• ChemBase编号: 713075
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C(=O)(N1C(CC(=O)OCC)COCC1)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C19H25NO5/c1-4-24-18(21)11-15-13-23-10-9-20(15)19(22)16-7-5-6-8-17(16)25-12-14(2)3/h5-8,15H,2,4,9-13H2,1,3H3
• InChIKey: DVZMEVUMFDBWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-3-yl)acetate
• 别名: ethyl (4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-3-yl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1471426
• LogD (pH = 7.4): 2.1471426
• Log P: 2.1471426
• 摩尔折射率: 93.8841 cm^3
• 极化性: 36.448093 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.43
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8