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

• ChemBase编号: 766979
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H19N5O2/c24-18(14-11-15(25-22-14)13-7-3-1-4-8-13)19-12-17-21-20-16-9-5-2-6-10-23(16)17/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,19,24)
• InChIKey: SZBUTWZUVVKIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-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-phenyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-phenyl-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: 12.606772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5464004
• LogD (pH = 7.4): 1.5467762
• Log P: 1.5467833
• 摩尔折射率: 94.6621 cm^3
• 极化性: 35.80282 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.69
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4