5-{[benzyl(methyl)amino]methyl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 862880
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C20H25N5O2/c1-15-17(13-25(4)21-15)12-24(3)20(26)19-10-18(27-22-19)14-23(2)11-16-8-6-5-7-9-16/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: YCOCIRCEJBOYPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32695937
• LogD (pH = 7.4): 1.7288537
• Log P: 1.8912083
• 摩尔折射率: 117.1401 cm^3
• 极化性: 39.403706 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7