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

• ChemBase编号: 598572
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1n[nH]c(n1)C)CCc1ccccc1
• InChI: InChI=1S/C18H22N6O2/c1-13-20-17(22-21-13)11-19-18(25)16-10-15(26-23-16)12-24(2)9-8-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,25)(H,20,21,22)
• InChIKey: PNNBIEXZJSUIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl(2-phenylethyl)amino]methyl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[methyl(2-phenylethyl)amino]methyl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[methyl(2-phenylethyl)amino]methyl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.067144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.542062
• LogD (pH = 7.4): 1.1792963
• Log P: 1.4756048
• 摩尔折射率: 100.3164 cm^3
• 极化性: 36.711903 Å^3
• 极化表面积: 99.94 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.11
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 8