2-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]morpholin-3-yl}acetic acid

• ChemBase编号: 450162
• 分子式: C16H19NO6
• 平均质量: 321.32516
• 单一同位素质量: 321.12123733
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C16H19NO6/c1-16(2,21)6-5-12-3-4-13(23-12)15(20)17-7-8-22-10-11(17)9-14(18)19/h3-4,11,21H,7-10H2,1-2H3,(H,18,19)
• InChIKey: FGDILEYBJMEXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]morpholin-3-yl}acetic acid
• 别名: {4-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.805719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4852778
• LogD (pH = 7.4): -3.0483527
• Log P: 0.2113946
• 摩尔折射率: 78.2317 cm^3
• 极化性: 30.445124 Å^3
• 极化表面积: 100.21 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: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.85
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5