2-{5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 513766
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: n1(c(nc(n1)COc1ccccc1)CC1NC(=O)c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1NC(=O)c2c1cccc2)COc1ccccc1
• InChI: InChI=1S/C20H18N4O4/c25-19(26)11-24-18(10-16-14-8-4-5-9-15(14)20(27)21-16)22-17(23-24)12-28-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,27)(H,25,26)
• InChIKey: CQPUDVWUBICLRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2507389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.12002703
• LogD (pH = 7.4): -1.3709117
• Log P: 2.1145573
• 摩尔折射率: 111.6455 cm^3
• 极化性: 37.98499 Å^3
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.83
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 7