2-[(3-{[(4-methoxyphenyl)methyl](prop-2-yn-1-yl)carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 696528
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)CC#C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: C#CCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H20N2O4/c1-3-11-22(14-15-7-9-18(26-2)10-8-15)20(25)16-5-4-6-17(12-16)21-13-19(23)24/h1,4-10,12,21H,11,13-14H2,2H3,(H,23,24)
• InChIKey: QPUROOMVULATNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[(4-methoxyphenyl)methyl](prop-2-yn-1-yl)carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[(4-methoxyphenyl)methyl](prop-2-yn-1-yl)carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[(4-methoxybenzyl)(prop-2-yn-1-yl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3869557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.316542
• LogD (pH = 7.4): -1.2162364
• Log P: 1.3425393
• 摩尔折射率: 99.8642 cm^3
• 极化性: 36.884666 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.18
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9