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

• ChemBase编号: 387933
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(Cn2nccc2)ccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H20N4O2/c1-25(16-20-14-21(24-28-20)18-8-3-2-4-9-18)22(27)19-10-5-7-17(13-19)15-26-12-6-11-23-26/h2-14H,15-16H2,1H3
• InChIKey: UOIUSTJYUIOGQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.465543
• LogD (pH = 7.4): 3.465665
• Log P: 3.4656668
• 摩尔折射率: 119.1421 cm^3
• 极化性: 41.533222 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.97
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6