6-methyl-8-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene

• ChemBase编号: 639244
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(nc(no1)C1COCC1)c1c2c(nc3c1CCC3)onc2C
• Canonical SMILES: Cc1noc2c1c(c1onc(n1)C1COCC1)c1c(n2)CCC1
• InChI: InChI=1S/C16H16N4O3/c1-8-12-13(10-3-2-4-11(10)17-15(12)22-19-8)16-18-14(20-23-16)9-5-6-21-7-9/h9H,2-7H2,1H3
• InChIKey: DTAFCNSCVLFEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-8-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• IUPAC传统名: 6-methyl-8-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• 别名: 3-methyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1453662
• LogD (pH = 7.4): 2.1453676
• Log P: 2.1453676
• 摩尔折射率: 93.0101 cm^3
• 极化性: 31.375103 Å^3
• 极化表面积: 87.07 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: 7
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.84
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2