[1-({[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}amino)cyclopentyl]methanol

• ChemBase编号: 682114
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: c1(c(cc(cc1)OCC=C)OCC=C)CNC1(CO)CCCC1
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CNC1(CO)CCCC1
• InChI: InChI=1S/C19H27NO3/c1-3-11-22-17-8-7-16(18(13-17)23-12-4-2)14-20-19(15-21)9-5-6-10-19/h3-4,7-8,13,20-21H,1-2,5-6,9-12,14-15H2
• InChIKey: VDVXGWTXXMFUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}amino)cyclopentyl]methanol
• IUPAC传统名: [1-({[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}amino)cyclopentyl]methanol
• 别名: (1-{[2,4-bis(allyloxy)benzyl]amino}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 14.777325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26203722
• LogD (pH = 7.4): 1.7795651
• Log P: 3.2671204
• 摩尔折射率: 93.1529 cm^3
• 极化性: 36.556393 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -3.87
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 10