3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-phenyl-1,2-oxazole

• ChemBase编号: 717281
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCc2n(c(nn2)C)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C17H17N5O2/c1-12-18-19-16-7-8-21(9-10-22(12)16)17(23)14-11-15(24-20-14)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3
• InChIKey: JRZTZYIDBUUAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-phenyl-1,2-oxazole
• IUPAC传统名: 3-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-phenyl-1,2-oxazole
• 别名: 3-methyl-7-[(5-phenyl-3-isoxazolyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71913195
• LogD (pH = 7.4): 0.71979845
• Log P: 0.7198069
• 摩尔折射率: 90.1919 cm^3
• 极化性: 34.044323 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.37
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2