5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 535084
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)Cn1cnc2c1cccc2)Cc1cnccn1
• InChI: InChI=1S/C19H18N6O2/c1-13(8-14-10-20-6-7-21-14)23-19(26)17-9-15(27-24-17)11-25-12-22-16-4-2-3-5-18(16)25/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,26)
• InChIKey: OSVYAESZINISKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(1-methyl-2-pyrazin-2-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.449122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6939875
• LogD (pH = 7.4): 0.9709215
• Log P: 0.97655433
• 摩尔折射率: 98.2952 cm^3
• 极化性: 38.15386 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.82
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6