N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 477404
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N(Cc2c(nn(c2)C)C)C)onc(c1)CCc1ccccc1
• Canonical SMILES: Cn1nc(c(c1)CN(C(=O)c1onc(c1)CCc1ccccc1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-14-16(13-23(3)20-14)12-22(2)19(24)18-11-17(21-25-18)10-9-15-7-5-4-6-8-15/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: CGDRQAWNSAWBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(2-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2490604
• LogD (pH = 7.4): 2.2497578
• Log P: 2.2497668
• 摩尔折射率: 108.2712 cm^3
• 极化性: 35.887634 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -4.73
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6