N-methyl-5-propyl-N-(quinolin-8-ylmethyl)-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 546379
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C17H18N4O2/c1-3-6-14-19-20-16(23-14)17(22)21(2)11-13-8-4-7-12-9-5-10-18-15(12)13/h4-5,7-10H,3,6,11H2,1-2H3
• InChIKey: MWWRIXLHHJAKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-propyl-N-(quinolin-8-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-methyl-5-propyl-N-(quinolin-8-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
• 别名: N-methyl-5-propyl-N-(quinolin-8-ylmethyl)-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7635427
• LogD (pH = 7.4): 1.7803016
• Log P: 1.7805198
• 摩尔折射率: 87.5351 cm^3
• 极化性: 33.61432 Å^3
• 极化表面积: 72.12 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: 1.87
• LOG S: -3.06
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5