3-(2,2-dimethyloxan-4-yl)-N-(furan-2-ylmethyl)-4-methylpentanamide

• ChemBase编号: 200431
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: C(C1CC(OCC1)(C)C)(CC(=O)NCc1occc1)C(C)C
• Canonical SMILES: O=C(CC(C1CCOC(C1)(C)C)C(C)C)NCc1ccco1
• InChI: InChI=1S/C18H29NO3/c1-13(2)16(14-7-9-22-18(3,4)11-14)10-17(20)19-12-15-6-5-8-21-15/h5-6,8,13-14,16H,7,9-12H2,1-4H3,(H,19,20)
• InChIKey: QDRDTGUYNYCXRZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256341
• PubChem CID: 3843559

理论计算性质

• Acid pKa: 14.166545
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.748038
• LogD (pH = 7.4): 2.7480419
• Log P: 2.748042
• 摩尔折射率: 87.0481 cm^3
• 极化性: 34.143585 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 6
• 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