2-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylbenzamide

• ChemBase编号: 499319
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2c(C(=O)N(C)C)cccc2)ccc1
• Canonical SMILES: O=C(c1ccccc1c1cccc(c1)c1ccn(n1)Cc1c(C)noc1C)N(C)C
• InChI: InChI=1S/C24H24N4O2/c1-16-22(17(2)30-26-16)15-28-13-12-23(25-28)19-9-7-8-18(14-19)20-10-5-6-11-21(20)24(29)27(3)4/h5-14H,15H2,1-4H3
• InChIKey: TYEMSPFOPMVQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylbenzamide
• IUPAC传统名: 2-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-yl}phenyl)-N,N-dimethylbenzamide
• 别名: 3'-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-pyrazol-3-yl}-N,N-dimethyl-2-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.799199
• LogD (pH = 7.4): 3.7993474
• Log P: 3.7993493
• 摩尔折射率: 129.5294 cm^3
• 极化性: 46.440334 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.59
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5