N-[(2,2-dimethyloxan-4-yl)methyl]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 190857
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: N(C(=O)CC)(Cc1occc1)CC1CC(OCC1)(C)C
• Canonical SMILES: CCC(=O)N(Cc1ccco1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C16H25NO3/c1-4-15(18)17(12-14-6-5-8-19-14)11-13-7-9-20-16(2,3)10-13/h5-6,8,13H,4,7,9-12H2,1-3H3
• InChIKey: ZNEGVZUHORLEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyloxan-4-yl)methyl]-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-[(2,2-dimethyloxan-4-yl)methyl]-N-(furan-2-ylmethyl)propanamide

登记号

• PubChem SID: 164246767
• PubChem CID: 3445834

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.021257
• LogD (pH = 7.4): 2.0212579
• Log P: 2.0212579
• 摩尔折射率: 78.2402 cm^3
• 极化性: 30.465055 Å^3
• 极化表面积: 42.68 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

• 分类: Derivatives & analogs of Natural Compounds