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

• ChemBase编号: 593774
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(onc1C)C)CCC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)CCc1c(C)noc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H22N4O2/c1-14-18(15(2)25-21-14)9-10-19(24)22(3)13-16-5-7-17(8-6-16)23-12-4-11-20-23/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: OHFITVYQOYYIEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2016296
• LogD (pH = 7.4): 2.2017393
• Log P: 2.2017407
• 摩尔折射率: 97.7397 cm^3
• 极化性: 36.91605 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: 1.93
• LOG S: -3.32
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6