3-(5-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 791048
• 分子式: C16H17NO2S
• 平均质量: 287.37668
• 单一同位素质量: 287.09799979
• SMILES: s1c(ccc1C#CCO)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C#CCO)Cc1ccco1
• InChI: InChI=1S/C16H17NO2S/c1-2-9-17(12-14-5-4-11-19-14)13-16-8-7-15(20-16)6-3-10-18/h2,4-5,7-8,11,18H,1,9-10,12-13H2
• InChIKey: HNLBNLHZJGZZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[allyl(2-furylmethyl)amino]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009581
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3100858
• LogD (pH = 7.4): 2.892972
• Log P: 3.1824272
• 摩尔折射率: 79.8887 cm^3
• 极化性: 30.968967 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.13
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 8