2-(4-methoxy-3,5-dimethylphenyl)-2-[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid

• ChemBase编号: 699595
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: c1(C(C(=O)O)N(CC#Cc2ccccc2)CC=C)cc(c(c(c1)C)OC)C
• Canonical SMILES: C=CCN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)CC#Cc1ccccc1
• InChI: InChI=1S/C23H25NO3/c1-5-13-24(14-9-12-19-10-7-6-8-11-19)21(23(25)26)20-15-17(2)22(27-4)18(3)16-20/h5-8,10-11,15-16,21H,1,13-14H2,2-4H3,(H,25,26)
• InChIKey: OTZMUWLCGCFUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3,5-dimethylphenyl)-2-[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid
• IUPAC传统名: (4-methoxy-3,5-dimethylphenyl)[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid
• 别名: [allyl(3-phenylprop-2-yn-1-yl)amino](4-methoxy-3,5-dimethylphenyl)acetic acid

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.218809
• LogD (pH = 7.4): 2.317904
• Log P: 3.2572093
• 摩尔折射率: 106.3834 cm^3
• 极化性: 41.3961 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
• Acid pKa: 3.0463662
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.84
• LOG S: -6.34
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4