2-[2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 670326
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: c1(CN(Cc2ccc(F)cc2)CC=C)c(OCC(=O)N)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1OCC(=O)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-2-11-22(12-15-7-9-17(20)10-8-15)13-16-5-3-4-6-18(16)24-14-19(21)23/h2-10H,1,11-14H2,(H2,21,23)
• InChIKey: QIWCMISIIADWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]acetamide
• 别名: 2-(2-{[allyl(4-fluorobenzyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.561412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1536779
• LogD (pH = 7.4): 2.736771
• Log P: 3.0264368
• 摩尔折射率: 92.9624 cm^3
• 极化性: 35.6252 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.22
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 9