3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 459635
• 分子式: C25H23N3O5
• 平均质量: 445.46722
• 单一同位素质量: 445.16377085
• SMILES: c1(cc(no1)C(Cc1cc2c(OCO2)cc1)C)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(Cc1ccc2c(c1)OCO2)C)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C25H23N3O5/c1-16(10-17-8-9-21-23(11-17)31-15-30-21)20-13-24(33-27-20)25(29)28(2)14-19-12-22(32-26-19)18-6-4-3-5-7-18/h3-9,11-13,16H,10,14-15H2,1-2H3
• InChIKey: BLYLGOOEQJTQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: 3-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.869999
• LogD (pH = 7.4): 3.8700001
• Log P: 3.8700001
• 摩尔折射率: 121.0512 cm^3
• 极化性: 46.799305 Å^3
• 极化表面积: 90.83 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: 0
• Log P: 3.55
• LOG S: -5.11
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 7