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

• ChemBase编号: 664923
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)Cn1cnc2c1cccc2)Cc1nonc1C
• InChI: InChI=1S/C17H16N6O3/c1-11-13(21-26-20-11)7-22(2)17(24)14-9-25-16(19-14)8-23-10-18-12-5-3-4-6-15(12)23/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: BMHPZMOYPSSWNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15509653
• LogD (pH = 7.4): 0.42723414
• Log P: 0.43271422
• 摩尔折射率: 92.0665 cm^3
• 极化性: 35.02886 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.35
• 极化表面积: 103.08 Å^2
• 可自由旋转的化学键: 5