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

• ChemBase编号: 546836
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c(onc1COc1ccccc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O2/c1-2-8-17(9-3-1)23-14-18-20-19(24-21-18)13-22-11-10-15-6-4-5-7-16(15)12-22/h1-9H,10-14H2
• InChIKey: IBUYCBATIMFKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.834236
• LogD (pH = 7.4): 3.620551
• Log P: 3.6498709
• 摩尔折射率: 93.0525 cm^3
• 极化性: 35.21977 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.45
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5