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

• ChemBase编号: 617645
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(CN(Cc2c(C)cccc2)CC=C)c(OCC(=O)N)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1ccccc1OCC(=O)N
• InChI: InChI=1S/C20H24N2O2/c1-3-12-22(13-17-9-5-4-8-16(17)2)14-18-10-6-7-11-19(18)24-15-20(21)23/h3-11H,1,12-15H2,2H3,(H2,21,23)
• InChIKey: MBZHENGBPUYVID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.603858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1538907
• LogD (pH = 7.4): 2.8763733
• Log P: 3.3971562
• 摩尔折射率: 97.7872 cm^3
• 极化性: 37.76195 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: 3.38
• LOG S: -4.45
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 9