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

• ChemBase编号: 389101
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(CN(C(=O)c2ccc(n3nc(cc3C)C)cc2)C)c(onc1C)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-12-10-13(2)23(20-12)17-8-6-16(7-9-17)19(24)22(5)11-18-14(3)21-25-15(18)4/h6-10H,11H2,1-5H3
• InChIKey: FEGXPXOPHXETHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1065812
• LogD (pH = 7.4): 2.1079211
• Log P: 2.1079383
• 摩尔折射率: 98.8285 cm^3
• 极化性: 36.54383 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.21
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4