N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 795020
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: c1(C(=O)NC2CC3(OCC2)CCOCC3)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H25NO5/c1-18(2,22)7-5-15-3-4-16(25-15)17(21)20-14-6-10-24-19(13-14)8-11-23-12-9-19/h3-4,14,22H,6,8-13H2,1-2H3,(H,20,21)
• InChIKey: SPRJYGDFFYNMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.493803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27759677
• LogD (pH = 7.4): 0.2775964
• Log P: 0.27759677
• 摩尔折射率: 90.6469 cm^3
• 极化性: 35.321545 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.95
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 4