4-(2-methoxyethyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 647626
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c12c(ncn(c1=O)CCOC)sc1c2CCCCCC1
• Canonical SMILES: COCCn1cnc2c(c1=O)c1CCCCCCc1s2
• InChI: InChI=1S/C15H20N2O2S/c1-19-9-8-17-10-16-14-13(15(17)18)11-6-4-2-3-5-7-12(11)20-14/h10H,2-9H2,1H3
• InChIKey: IHUNUAMPRLGLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2-methoxyethyl)-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3214436
• LogD (pH = 7.4): 3.321708
• Log P: 3.3217113
• 摩尔折射率: 81.7276 cm^3
• 极化性: 30.066292 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.97
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3