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

• ChemBase编号: 741596
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: n1c(noc1CN1C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)O)C1CC1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1ccc(cc1)O)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C23H25N3O4/c1-28-19-11-16-9-10-26(13-21-24-23(25-30-21)15-3-4-15)22(18(16)12-20(19)29-2)14-5-7-17(27)8-6-14/h5-8,11-12,15,22,27H,3-4,9-10,13H2,1-2H3
• InChIKey: DDWALDNAQNEUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.480866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6428373
• LogD (pH = 7.4): 3.9815845
• Log P: 3.991861
• 摩尔折射率: 113.6797 cm^3
• 极化性: 43.069176 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.81
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 4