4-[5-(1,2-oxazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase编号: 323260
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(nn2c(c1)CN(C(=O)c1nocc1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1nocc1)N1CCOCC1
• InChI: InChI=1S/C16H19N5O4/c22-15(13-2-7-25-18-13)20-3-1-4-21-12(11-20)10-14(17-21)16(23)19-5-8-24-9-6-19/h2,7,10H,1,3-6,8-9,11H2
• InChIKey: RJRDQYLQBMJDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1,2-oxazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(1,2-oxazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• 别名: 5-(isoxazol-3-ylcarbonyl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5522556
• LogD (pH = 7.4): -0.5522547
• Log P: -0.5522546
• 摩尔折射率: 99.864 cm^3
• 极化性: 32.54341 Å^3
• 极化表面积: 93.7 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: 6
• 质子供体: 0
• Log P: -4.3
• LOG S: 0.46
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 2