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

• ChemBase编号: 633259
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(nnc1CCN(C(=O)c1noc(c1)CCC)CC2)c1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-2-6-15-13-16(22-26-15)19(25)23-10-9-17-20-21-18(24(17)12-11-23)14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3
• InChIKey: OKYZIUYEWLMVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-propyl-1,2-oxazole
• IUPAC传统名: 3-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-propyl-1,2-oxazole
• 别名: 3-phenyl-7-[(5-propyl-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): 2.2207935
• LogD (pH = 7.4): 2.2209365
• Log P: 2.2209384
• 摩尔折射率: 110.1138 cm^3
• 极化性: 37.044827 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.22
• LOG S: -2.8
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4