N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 611017
• 分子式: C31H25N3O5
• 平均质量: 519.5473
• 单一同位素质量: 519.17942092
• SMILES: c1(C(=O)N(Cc2cc(OCc3cc4c(OCO4)cc3)ccc2)Cc2ncccc2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H25N3O5/c35-31(30-17-27(33-39-30)24-8-2-1-3-9-24)34(19-25-10-4-5-14-32-25)18-22-7-6-11-26(15-22)36-20-23-12-13-28-29(16-23)38-21-37-28/h1-17H,18-21H2
• InChIKey: CZJXTHLJGALVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-3-phenyl-N-(2-pyridinylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.073983
• LogD (pH = 7.4): 5.0914145
• Log P: 5.0916414
• 摩尔折射率: 144.4023 cm^3
• 极化性: 56.642353 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.28
• LOG S: -6.21
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 9