4-{6,7-dimethoxy-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenol

• ChemBase编号: 742551
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: n1c(noc1CN1C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)O)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1ccc(cc1)O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C26H25N3O4/c1-31-22-14-19-12-13-29(16-24-27-26(28-33-24)18-6-4-3-5-7-18)25(21(19)15-23(22)32-2)17-8-10-20(30)11-9-17/h3-11,14-15,25,30H,12-13,16H2,1-2H3
• InChIKey: FCDAYFFDGNWPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6,7-dimethoxy-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenol
• IUPAC传统名: 4-{6,7-dimethoxy-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl}phenol
• 别名: 4-{6,7-dimethoxy-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}phenol

理论计算性质

JChem

• Acid pKa: 9.480996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4443965
• LogD (pH = 7.4): 5.096423
• Log P: 5.1200037
• 摩尔折射率: 137.0672 cm^3
• 极化性: 48.618065 Å^3
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.56
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 4