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

• ChemBase编号: 365672
• 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)NCCc1n(cnn1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCc1nncn1C)Cc1ccccc1
• InChI: InChI=1S/C18H22N6O2/c1-23(11-14-6-4-3-5-7-14)12-15-10-16(22-26-15)18(25)19-9-8-17-21-20-13-24(17)2/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,19,25)
• InChIKey: PHLYZHTWTSYLRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2116995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0014641
• LogD (pH = 7.4): 0.40056133
• Log P: 0.5632356
• 摩尔折射率: 100.8426 cm^3
• 极化性: 36.792522 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: -0.17
• LOG S: -2.95
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8