2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 651072
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: c1(nc(c(o1)C)CN1C(CCO)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H23ClN2O4/c1-12-16(10-22-6-3-2-4-13(22)5-7-23)21-19(26-12)14-8-17-18(9-15(14)20)25-11-24-17/h8-9,13,23H,2-7,10-11H2,1H3
• InChIKey: NEWSFFBRFRJJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethanol
• 别名: 2-(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14635105
• LogD (pH = 7.4): 1.9159297
• Log P: 2.6696064
• 摩尔折射率: 108.5808 cm^3
• 极化性: 38.8761 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.47
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5