2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 742672
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: n1c(noc1CN1Cc2c(CC1)cccc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H17N3O/c1-2-7-15(8-3-1)18-19-17(22-20-18)13-21-11-10-14-6-4-5-9-16(14)12-21/h1-9H,10-13H2
• InChIKey: PWXQKPFSRSZOTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5788078
• LogD (pH = 7.4): 3.882778
• Log P: 4.005071
• 摩尔折射率: 97.8771 cm^3
• 极化性: 33.407017 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.66
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3