2-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]morpholin-3-yl}acetamide

• ChemBase编号: 314064
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C(CC(=O)N)COCC1
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C18H22N2O4/c1-18(2,23)7-6-13-4-3-5-14(10-13)17(22)20-8-9-24-12-15(20)11-16(19)21/h3-5,10,15,23H,8-9,11-12H2,1-2H3,(H2,19,21)
• InChIKey: WVSQVEIHIRWMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]morpholin-3-yl}acetamide
• IUPAC传统名: 2-{4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]morpholin-3-yl}acetamide
• 别名: 2-{4-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.707423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4242041
• LogD (pH = 7.4): 0.424204
• Log P: 0.4242042
• 摩尔折射率: 87.7855 cm^3
• 极化性: 34.133835 Å^3
• 极化表面积: 92.86 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: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.44
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5