2-(1,2-oxazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol

• ChemBase编号: 637095
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(cc(c2c3c(CNCC3)ccc2)ccc1O)c1oncc1
• Canonical SMILES: Oc1ccc(cc1c1ccno1)c1cccc2c1CCNC2
• InChI: InChI=1S/C18H16N2O2/c21-17-5-4-12(10-16(17)18-7-9-20-22-18)14-3-1-2-13-11-19-8-6-15(13)14/h1-5,7,9-10,19,21H,6,8,11H2
• InChIKey: LXUXGMUKSQAYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-oxazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
• IUPAC传统名: 2-(1,2-oxazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
• 别名: 2-isoxazol-5-yl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.604014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2832386
• LogD (pH = 7.4): 0.9661917
• Log P: 1.9516373
• 摩尔折射率: 86.1884 cm^3
• 极化性: 35.131668 Å^3
• 极化表面积: 58.29 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: 2
• Log P: 2.14
• LOG S: -1.57
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2