2-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 791672
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(Cc2c(C1)ccc(c2)CN(Cc1c(C(=O)O)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C19H22N2O2/c1-20(12-16-5-3-4-6-18(16)19(22)23)10-14-7-8-15-11-21(2)13-17(15)9-14/h3-9H,10-13H2,1-2H3,(H,22,23)
• InChIKey: QHQWXIIOLOHJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 2-({methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amino}methyl)benzoic acid
• 别名: 2-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2737072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4726892
• LogD (pH = 7.4): 0.02777826
• Log P: 0.14147441
• 摩尔折射率: 93.5668 cm^3
• 极化性: 35.614166 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5