2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 486926
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c(cc(o1)CN1Cc2c(C(C1)O)cccc2)C1CCCCC1
• Canonical SMILES: OC1CN(Cc2onc(c2)C2CCCCC2)Cc2c1cccc2
• InChI: InChI=1S/C19H24N2O2/c22-19-13-21(11-15-8-4-5-9-17(15)19)12-16-10-18(20-23-16)14-6-2-1-3-7-14/h4-5,8-10,14,19,22H,1-3,6-7,11-13H2
• InChIKey: OXRAWWZDTVUWRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9502851
• LogD (pH = 7.4): 3.1876786
• Log P: 3.289427
• 摩尔折射率: 90.8436 cm^3
• 极化性: 34.91403 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 2.68
• LOG S: -2.87
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3