5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(furan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 669171
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1cnc2c1cccc2)Cc1ccco1
• InChI: InChI=1S/C18H16N4O3/c1-21(10-13-5-4-8-24-13)18(23)16-9-14(25-20-16)11-22-12-19-15-6-2-3-7-17(15)22/h2-9,12H,10-11H2,1H3
• InChIKey: JXFROOOMMRGJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(furan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(furan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(2-furylmethyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6781998
• LogD (pH = 7.4): 1.955133
• Log P: 1.9607623
• 摩尔折射率: 91.3006 cm^3
• 极化性: 34.973038 Å^3
• 极化表面积: 77.3 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: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.19
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 5