2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 753749
• 分子式: C18H18N4O6
• 平均质量: 386.35872
• 单一同位素质量: 386.12263432
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O6/c1-24-7-12-4-11(21-22-12)6-19-18(23)14-8-26-17(20-14)9-25-13-2-3-15-16(5-13)28-10-27-15/h2-5,8H,6-7,9-10H2,1H3,(H,19,23)(H,21,22)
• InChIKey: BXCPLPKOEXPNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.588562
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5443739
• LogD (pH = 7.4): 0.5443855
• Log P: 0.5444125
• 摩尔折射率: 95.7626 cm^3
• 极化性: 36.50615 Å^3
• 极化表面积: 120.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.19
• 极化表面积: 120.73 Å^2
• 可自由旋转的化学键: 8