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

• ChemBase编号: 668342
• 分子式: C19H18N4O5
• 平均质量: 382.37002
• 单一同位素质量: 382.1277197
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1n[nH]c(c1)C1CC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H18N4O5/c24-19(20-7-12-5-14(23-22-12)11-1-2-11)15-8-26-18(21-15)9-25-13-3-4-16-17(6-13)28-10-27-16/h3-6,8,11H,1-2,7,9-10H2,(H,20,24)(H,22,23)
• InChIKey: VKLUJLMNFGKLJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.044593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.371843
• LogD (pH = 7.4): 1.371955
• Log P: 1.3719653
• 摩尔折射率: 96.6611 cm^3
• 极化性: 36.80685 Å^3
• 极化表面积: 111.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.97
• 极化表面积: 111.5 Å^2
• 可自由旋转的化学键: 7