1-{3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}isoquinoline

• ChemBase编号: 637395
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: c1(nc(no1)Cc1cc(OC)ccc1)c1c2c(ccn1)cccc2
• Canonical SMILES: COc1cccc(c1)Cc1noc(n1)c1nccc2c1cccc2
• InChI: InChI=1S/C19H15N3O2/c1-23-15-7-4-5-13(11-15)12-17-21-19(24-22-17)18-16-8-3-2-6-14(16)9-10-20-18/h2-11H,12H2,1H3
• InChIKey: JNNALZYLYQJVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}isoquinoline
• IUPAC传统名: 1-{3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}isoquinoline
• 别名: 1-[3-(3-methoxybenzyl)-1,2,4-oxadiazol-5-yl]isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.121228
• LogD (pH = 7.4): 4.121228
• Log P: 4.121228
• 摩尔折射率: 101.5065 cm^3
• 极化性: 36.237 Å^3
• 极化表面积: 61.04 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.55
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4