(5-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}furan-2-yl)methanol

• ChemBase编号: 695321
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c1(oc(cc1)CO)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1ccc(o1)CO)CC
• InChI: InChI=1S/C18H23NO3/c1-3-11-21-18-8-6-5-7-15(18)12-19(4-2)13-16-9-10-17(14-20)22-16/h3,5-10,20H,1,4,11-14H2,2H3
• InChIKey: YBWWMBMBUDULCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}furan-2-yl)methanol
• 别名: (5-{[[2-(allyloxy)benzyl](ethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7619348
• LogD (pH = 7.4): 2.4111946
• Log P: 2.7824001
• 摩尔折射率: 88.6721 cm^3
• 极化性: 34.0893 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.04
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 9