2-({cyclopropyl[(3-ethoxyphenyl)methyl]amino}methyl)-6-fluorophenol

• ChemBase编号: 475844
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: N(C1CC1)(Cc1c(c(F)ccc1)O)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C1CC1)Cc1cccc(c1O)F
• InChI: InChI=1S/C19H22FNO2/c1-2-23-17-7-3-5-14(11-17)12-21(16-9-10-16)13-15-6-4-8-18(20)19(15)22/h3-8,11,16,22H,2,9-10,12-13H2,1H3
• InChIKey: VVXRVOWYTUZNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({cyclopropyl[(3-ethoxyphenyl)methyl]amino}methyl)-6-fluorophenol
• IUPAC传统名: 2-({cyclopropyl[(3-ethoxyphenyl)methyl]amino}methyl)-6-fluorophenol
• 别名: 2-{[cyclopropyl(3-ethoxybenzyl)amino]methyl}-6-fluorophenol

理论计算性质

JChem

• Acid pKa: 6.7970033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6939226
• LogD (pH = 7.4): 2.8746145
• Log P: 2.9327357
• 摩尔折射率: 89.8336 cm^3
• 极化性: 34.532845 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.39
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7