2-[3-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 478519
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(COc1cc(CN(Cc2ccc(F)cc2)CC=C)ccc1)N
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C19H21FN2O2/c1-2-10-22(12-15-6-8-17(20)9-7-15)13-16-4-3-5-18(11-16)24-14-19(21)23/h2-9,11H,1,10,12-14H2,(H2,21,23)
• InChIKey: YPOLCUZCSPGGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]acetamide
• 别名: 2-(3-{[allyl(4-fluorobenzyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.595237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66353905
• LogD (pH = 7.4): 2.4122438
• Log P: 3.0264368
• 摩尔折射率: 92.9624 cm^3
• 极化性: 35.62499 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