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

• ChemBase编号: 851781
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1n[nH]c(c1)C)CCc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-14-10-16(22-21-14)12-20-19(25)18-11-17(26-23-18)13-24(2)9-8-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: SKFYOWVBESZTGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.052133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26622087
• LogD (pH = 7.4): 1.4576845
• Log P: 1.9821805
• 摩尔折射率: 101.8184 cm^3
• 极化性: 37.57389 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.82
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8