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

• ChemBase编号: 332940
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NC1COCC1
• InChI: InChI=1S/C17H18N4O3/c1-11-18-14-4-2-3-5-16(14)21(11)9-13-8-15(20-24-13)17(22)19-12-6-7-23-10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,22)
• InChIKey: OOHGTEANJOYJBD-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-(oxolan-3-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-3-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-(tetrahydro-3-furanyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.42086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3273661
• LogD (pH = 7.4): 0.9554006
• Log P: 0.97665745
• 摩尔折射率: 87.4512 cm^3
• 极化性: 33.931114 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.78
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4