5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 515607
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)Cn1cncn1
• InChI: InChI=1S/C18H19N7O2/c1-12(8-24-11-19-10-20-24)21-18(26)16-7-14(27-23-16)9-25-13(2)22-15-5-3-4-6-17(15)25/h3-7,10-12H,8-9H2,1-2H3,(H,21,26)
• InChIKey: YVEMQIIAMNPPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)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: 12.433268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38553804
• LogD (pH = 7.4): 1.0138077
• Log P: 1.0350674
• 摩尔折射率: 110.4264 cm^3
• 极化性: 37.65435 Å^3
• 极化表面积: 103.66 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: -0.15
• LOG S: -3.05
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 6