(E)-(furan-2-ylmethyl)(2-methyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl}propylidene)amine

• ChemBase编号: 183003
• 分子式: C19H27NO
• 平均质量: 285.42378
• 单一同位素质量: 285.20926449
• SMILES: C1(=C(CCC1C(=C)C)C)CC(/C=N/Cc1occc1)(C)C
• Canonical SMILES: CC(=C)C1CCC(=C1CC(/C=N/Cc1ccco1)(C)C)C
• InChI: InChI=1S/C19H27NO/c1-14(2)17-9-8-15(3)18(17)11-19(4,5)13-20-12-16-7-6-10-21-16/h6-7,10,13,17H,1,8-9,11-12H2,2-5H3/b20-13+
• InChIKey: WJNXJWPKPRITFS-DEDYPNTBSA-N

名称和登记号

名称

• IUPAC标准名: (E)-(furan-2-ylmethyl)(2-methyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl}propylidene)amine
• IUPAC传统名: (E)-(furan-2-ylmethyl)(2-methyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl}propylidene)amine

登记号

• PubChem SID: 164238913
• PubChem CID: 4420170

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9627604
• LogD (pH = 7.4): 4.533583
• Log P: 4.5489426
• 摩尔折射率: 89.1361 cm^3
• 极化性: 34.35922 Å^3
• 极化表面积: 25.5 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

• 分类: Rare Derivatives of Natural Compounds