5-propyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 482854
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n12c(nnc1CCCCC2)CNC(=O)c1noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H21N5O2/c1-2-6-11-9-12(19-22-11)15(21)16-10-14-18-17-13-7-4-3-5-8-20(13)14/h9H,2-8,10H2,1H3,(H,16,21)
• InChIKey: JEUKZXCDGKZFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-propyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-propyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.27075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1458263
• LogD (pH = 7.4): 1.1461992
• Log P: 1.1462092
• 摩尔折射率: 83.9231 cm^3
• 极化性: 30.363068 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 0.81
• LOG S: -2.1
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5