2-hydroxy-5-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}benzoic acid

• ChemBase编号: 826935
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CC#Cc1ccccc1)CCC)O
• Canonical SMILES: CCCN(Cc1ccc(c(c1)C(=O)O)O)CC#Cc1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-2-12-21(13-6-9-16-7-4-3-5-8-16)15-17-10-11-19(22)18(14-17)20(23)24/h3-5,7-8,10-11,14,22H,2,12-13,15H2,1H3,(H,23,24)
• InChIKey: GKBJHPCSRJELGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.3404713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2652721
• LogD (pH = 7.4): 2.21579
• Log P: 2.2652032
• 摩尔折射率: 93.3549 cm^3
• 极化性: 36.159565 Å^3
• 极化表面积: 60.77 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: 2.53
• LOG S: -3.14
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8