N,N-dimethyl-2-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)benzamide

• ChemBase编号: 434643
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1n(ccc1c1cc(c2c(C(=O)N(C)C)cccc2)ccc1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1ccc(n1)c1cccc(c1)c1ccccc1C(=O)N(C)C
• InChI: InChI=1S/C23H22N4O2/c1-16-13-19(25-29-16)15-27-12-11-22(24-27)18-8-6-7-17(14-18)20-9-4-5-10-21(20)23(28)26(2)3/h4-14H,15H2,1-3H3
• InChIKey: VBEBGWULNYEIOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.749341
• LogD (pH = 7.4): 3.7494497
• Log P: 3.7494512
• 摩尔折射率: 124.4157 cm^3
• 极化性: 44.67598 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: 2.72
• LOG S: -4.34
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5