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

• ChemBase编号: 466150
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC(Cn1cncn1)C)Cc1ccccc1
• InChI: InChI=1S/C18H22N6O2/c1-14(9-24-13-19-12-20-24)21-18(25)17-8-16(26-22-17)11-23(2)10-15-6-4-3-5-7-15/h3-8,12-14H,9-11H2,1-2H3,(H,21,25)
• InChIKey: PTLYXZBCHCLQMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.321464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22119243
• LogD (pH = 7.4): 1.180827
• Log P: 1.3434652
• 摩尔折射率: 110.7212 cm^3
• 极化性: 36.86275 Å^3
• 极化表面积: 89.08 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: 1
• Log P: -0.07
• LOG S: -3.03
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8