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

• ChemBase编号: 723227
• 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(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C17H18N4O2/c1-3-5-15-19-20-16(23-15)17(22)21(2)11-13-7-4-6-12-10-18-9-8-14(12)13/h4,6-10H,3,5,11H2,1-2H3
• InChIKey: FDIYBNPOEPPOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-propyl-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): 1.2851155
• LogD (pH = 7.4): 1.3930508
• Log P: 1.3946695
• 摩尔折射率: 87.9071 cm^3
• 极化性: 33.608532 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: 1.75
• LOG S: -2.96
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5