12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 12789
• 分子式: C11H13N3OS
• 平均质量: 235.30542
• 单一同位素质量: 235.07793305
• SMILES: C1(OCc2c(C1)c1c(s2)ncnc1N)(C)C
• Canonical SMILES: Nc1ncnc2c1c1CC(C)(C)OCc1s2
• InChI: InChI=1S/C11H13N3OS/c1-11(2)3-6-7(4-15-11)16-10-8(6)9(12)13-5-14-10/h5H,3-4H2,1-2H3,(H2,12,13,14)
• InChIKey: IPQMQCWBHBHOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC传统名: 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: 6,6-Dimethyl-5,8-dihydro-6H-7-oxa-9-thia-1,3-diaza-fluoren-4-ylamine

登记号

• MDL号: MFCD01088850
• PubChem SID: 160976096
• PubChem CID: 650805

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7991112
• LogD (pH = 7.4): 1.8039482
• Log P: 1.8040103
• 摩尔折射率: 64.7467 cm^3
• 极化性: 24.293606 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false