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

• ChemBase编号: 626617
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C16H23N5O2/c1-11(2)8-12-9-13(23-20-12)16(22)17-10-15-19-18-14-6-4-3-5-7-21(14)15/h9,11H,3-8,10H2,1-2H3,(H,17,22)
• InChIKey: HQOWADLCCKSXQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.343753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0768173
• LogD (pH = 7.4): 1.0771528
• Log P: 1.0772015
• 摩尔折射率: 88.2659 cm^3
• 极化性: 32.19047 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: 0.96
• LOG S: -2.33
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5