2-(2-methoxy-5-methylphenyl)-2-[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid

• ChemBase编号: 430433
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c1(C(C(=O)O)N(CC#Cc2ccccc2)CC=C)c(ccc(c1)C)OC
• Canonical SMILES: C=CCN(C(c1cc(C)ccc1OC)C(=O)O)CC#Cc1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-4-14-23(15-8-11-18-9-6-5-7-10-18)21(22(24)25)19-16-17(2)12-13-20(19)26-3/h4-7,9-10,12-13,16,21H,1,14-15H2,2-3H3,(H,24,25)
• InChIKey: NHILIGZMOYMWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-methylphenyl)-2-[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid
• IUPAC传统名: (2-methoxy-5-methylphenyl)[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid
• 别名: [allyl(3-phenylprop-2-yn-1-yl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.9488895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.012328
• LogD (pH = 7.4): 1.72507
• Log P: 3.195338
• 摩尔折射率: 101.3422 cm^3
• 极化性: 39.62817 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.81
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9