2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase编号: 782561
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1ncc(c1)CCO
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c1-11-14(9-21-8-12(3-4-22)7-19-21)20-18(26-11)13-5-15(23-2)17-16(6-13)24-10-25-17/h5-8,22H,3-4,9-10H2,1-2H3
• InChIKey: BXMXOZCOJACBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazol-4-yl)ethanol
• 别名: 2-(1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.740971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3600489
• LogD (pH = 7.4): 1.3601463
• Log P: 1.3601475
• 摩尔折射率: 113.8135 cm^3
• 极化性: 35.778893 Å^3
• 极化表面积: 91.77 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: 1.35
• LOG S: -2.96
• 极化表面积: 91.77 Å^2
• 可自由旋转的化学键: 6