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

• ChemBase编号: 822967
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1cnc2c1cccc2)Cc1nonc1C
• InChI: InChI=1S/C17H16N6O3/c1-11-15(21-26-19-11)9-22(2)17(24)14-7-12(25-20-14)8-23-10-18-13-5-3-4-6-16(13)23/h3-7,10H,8-9H2,1-2H3
• InChIKey: IMQAITZYYRTUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 93.3496 cm^3
• 极化性: 35.032463 Å^3
• 极化表面积: 103.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41964048
• LogD (pH = 7.4): 0.6965736
• Log P: 0.7022029

Provided by Chembridge

• 极化表面积: 103.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: -0.92
• LOG S: -2.29