N-(furan-2-ylmethyl)-N-{[(1S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl}acetamide

• ChemBase编号: 189001
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N(C[C@@H]1C(C=C(C[C@@H]1C)C)C)(C(=O)C)Cc1occc1
• Canonical SMILES: CC1=CC([C@H]([C@H](C1)C)CN(C(=O)C)Cc1ccco1)C
• InChI: InChI=1S/C17H25NO2/c1-12-8-13(2)17(14(3)9-12)11-18(15(4)19)10-16-6-5-7-20-16/h5-8,13-14,17H,9-11H2,1-4H3/t13?,14-,17+/m0/s1
• InChIKey: UYZWGOWZOGYDPO-XLGXCUCASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244911
• PubChem CID: 16397231

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.771544
• LogD (pH = 7.4): 2.7715447
• Log P: 2.7715447
• 摩尔折射率: 81.5036 cm^3
• 极化性: 31.366812 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: Diastereomers
• 分类: Rare Derivatives of Natural Compounds