3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 692345
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCC2ON=C(C2)CC)ccc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-4-15-10-17(24-21-15)11-19-18(23)14-6-5-7-16(9-14)22-13(3)8-12(2)20-22/h5-9,17H,4,10-11H2,1-3H3,(H,19,23)
• InChIKey: XXPUZHJXRCIJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.144075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4760823
• LogD (pH = 7.4): 2.485037
• Log P: 2.4851522
• 摩尔折射率: 93.1032 cm^3
• 极化性: 35.50164 Å^3
• 极化表面积: 68.51 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: 1
• Log P: 3.0
• LOG S: -4.14
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5