2-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}benzoic acid

• ChemBase编号: 515835
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N(Cc1c(C(=O)O)cccc1)(Cc1c(C)cccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccc1C(=O)O)Cc1ccccc1C)CO
• InChI: InChI=1S/C20H25NO3/c1-3-18(14-22)21(12-16-9-5-4-8-15(16)2)13-17-10-6-7-11-19(17)20(23)24/h4-11,18,22H,3,12-14H2,1-2H3,(H,23,24)
• InChIKey: TXTMCXDSHUGURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}benzoic acid
• IUPAC传统名: 2-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}benzoic acid
• 别名: 2-{[[1-(hydroxymethyl)propyl](2-methylbenzyl)amino]methyl}benzoic acid

理论计算性质

JChem

• 摩尔折射率: 96.7458 cm^3
• 极化性: 37.202225 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
• Acid pKa: 3.2907734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3267199
• LogD (pH = 7.4): 1.3243909
• Log P: 1.3281108

Provided by Chembridge

• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.92