2-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 707419
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: c1(c(onc1C)C)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2c1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C15H18N2O2/c1-10-14(11(2)19-16-10)8-17-7-12-5-3-4-6-13(12)15(18)9-17/h3-6,15,18H,7-9H2,1-2H3
• InChIKey: BPQGGIOEMVPHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.053771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3537838
• LogD (pH = 7.4): 1.196616
• Log P: 1.455485
• 摩尔折射率: 74.9136 cm^3
• 极化性: 28.199173 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.01
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 2