N-(furan-2-ylmethyl)-N-[(2,3,4,6-tetramethylcyclohex-3-en-1-yl)methyl]acetamide

• ChemBase编号: 181628
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: C1(=C(CC(C(C1C)CN(C(=O)C)Cc1occc1)C)C)C
• Canonical SMILES: CC1CC(=C(C(C1CN(C(=O)C)Cc1ccco1)C)C)C
• InChI: InChI=1S/C18H27NO2/c1-12-9-13(2)18(15(4)14(12)3)11-19(16(5)20)10-17-7-6-8-21-17/h6-8,13,15,18H,9-11H2,1-5H3
• InChIKey: HMICBVNADTYEPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-[(2,3,4,6-tetramethylcyclohex-3-en-1-yl)methyl]acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-[(2,3,4,6-tetramethylcyclohex-3-en-1-yl)methyl]acetamide

登记号

• PubChem SID: 164237538
• PubChem CID: 5221368

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0149052
• LogD (pH = 7.4): 3.014906
• Log P: 3.014906
• 摩尔折射率: 85.7856 cm^3
• 极化性: 33.209763 Å^3
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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