2-ethynyl-2-methyl-6-phenyl-5-(prop-1-en-2-yl)oxane

• ChemBase编号: 119337
• 分子式: C17H20O
• 平均质量: 240.3401
• 单一同位素质量: 240.15141526
• SMILES: C1(OC(C#C)(CCC1C(=C)C)C)c1ccccc1
• Canonical SMILES: C#CC1(C)CCC(C(O1)c1ccccc1)C(=C)C
• InChI: InChI=1S/C17H20O/c1-5-17(4)12-11-15(13(2)3)16(18-17)14-9-7-6-8-10-14/h1,6-10,15-16H,2,11-12H2,3-4H3
• InChIKey: KMULJELYGAFWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethynyl-2-methyl-6-phenyl-5-(prop-1-en-2-yl)oxane
• IUPAC传统名: 2-ethynyl-2-methyl-6-phenyl-5-(prop-1-en-2-yl)oxane
• 别名: 2-ethynyl-2-methyl-6-phenyl-5-(prop-1-en-2-yl)tetrahydro-2H-pyran

登记号

• PubChem SID: 162107528
• PubChem CID: 3098025

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.076497
• LogD (pH = 7.4): 4.076497
• Log P: 4.076497
• 摩尔折射率: 74.7246 cm^3
• 极化性: 29.253408 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 2
• 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