N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(diphenylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 788102
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C1(C(=O)N(CCc2c([nH]nc2C)C)C)ON=C(C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(C(=O)C1ON=C(C1)C(c1ccccc1)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C25H28N4O2/c1-17-21(18(2)27-26-17)14-15-29(3)25(30)23-16-22(28-31-23)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,23-24H,14-16H2,1-3H3,(H,26,27)
• InChIKey: VAWITNDAJKTHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(diphenylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(diphenylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(diphenylmethyl)-N-methyl-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.973997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.913842
• LogD (pH = 7.4): 3.9216905
• Log P: 3.921791
• 摩尔折射率: 122.2722 cm^3
• 极化性: 46.475807 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.51
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7