4-[5-(2,3-dihydro-1H-isoindol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 583651
• 分子式: C18H15N3O3
• 平均质量: 321.33
• 单一同位素质量: 321.11134136
• SMILES: n1c(noc1CN1Cc2c(C1)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H15N3O3/c22-18(23)13-7-5-12(6-8-13)17-19-16(24-20-17)11-21-9-14-3-1-2-4-15(14)10-21/h1-8H,9-11H2,(H,22,23)
• InChIKey: UMGRLPXYWJNAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,3-dihydro-1H-isoindol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-(1,3-dihydroisoindol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-[5-(1,3-dihydro-2H-isoindol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6862776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88543016
• LogD (pH = 7.4): 0.00768404
• Log P: 0.92300236
• 摩尔折射率: 100.3783 cm^3
• 极化性: 33.950817 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.94
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4