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

• ChemBase编号: 401703
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1cc2c(CN(C2)C)cc1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C20H24N2O3/c1-21(10-14-4-6-16-12-22(2)13-17(16)8-14)11-15-5-7-19(25-3)18(9-15)20(23)24/h4-9H,10-13H2,1-3H3,(H,23,24)
• InChIKey: AHMBZUQRERNPRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2779863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6076057
• LogD (pH = 7.4): -0.12489163
• Log P: -0.035504565
• 摩尔折射率: 100.03 cm^3
• 极化性: 38.12318 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.71
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6