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

• ChemBase编号: 662938
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(CN(Cc2cc(OCC(=O)N)ccc2)CC=C)c(C)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C20H24N2O2/c1-3-11-22(14-18-9-5-4-7-16(18)2)13-17-8-6-10-19(12-17)24-15-20(21)23/h3-10,12H,1,11,13-15H2,2H3,(H2,21,23)
• InChIKey: RQFAPOZHVILNHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.599695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6903752
• LogD (pH = 7.4): 2.4627485
• Log P: 3.3971562
• 摩尔折射率: 97.7872 cm^3
• 极化性: 37.761738 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