3-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 695786
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)C2ON=C(C2)Cc2cc3c(OCO3)cc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)C1ON=C(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26N4O4/c1-16-9-17(2)29(26-16)21-6-4-5-19(11-21)14-28(3)25(30)24-13-20(27-33-24)10-18-7-8-22-23(12-18)32-15-31-22/h4-9,11-12,24H,10,13-15H2,1-3H3
• InChIKey: MGRMYYLINJOPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.369884
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3570876
• LogD (pH = 7.4): 3.3611555
• Log P: 3.3612075
• 摩尔折射率: 123.2889 cm^3
• 极化性: 47.775463 Å^3
• 极化表面积: 78.18 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: 0
• Log P: 4.22
• LOG S: -4.52
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 6