methyl 4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 467657
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(noc1CN1Cc2c(CC1)cccc2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-25-20(24)16-8-6-15(7-9-16)19-21-18(26-22-19)13-23-11-10-14-4-2-3-5-17(14)12-23/h2-9H,10-13H2,1H3
• InChIKey: AXDZJRCOJGYPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.668574
• LogD (pH = 7.4): 3.946784
• Log P: 4.06054
• 摩尔折射率: 109.9024 cm^3
• 极化性: 37.8105 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.11
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4