N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)furan-2-carboxamide

• ChemBase编号: 185497
• 分子式: C15H23NO4
• 平均质量: 281.34742
• 单一同位素质量: 281.16270822
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CCCO)c1occc1
• Canonical SMILES: OCCCN(C(=O)c1ccco1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H23NO4/c1-15(2)11-12(6-10-20-15)16(7-4-8-17)14(18)13-5-3-9-19-13/h3,5,9,12,17H,4,6-8,10-11H2,1-2H3
• InChIKey: DPLAMWCEEMAKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)furan-2-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)furan-2-carboxamide

登记号

• PubChem SID: 164241407
• PubChem CID: 3129818

理论计算性质

• Acid pKa: 15.932488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35968038
• LogD (pH = 7.4): 0.3596804
• Log P: 0.3596804
• 摩尔折射率: 76.0109 cm^3
• 极化性: 29.07335 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds