4-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 672725
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: c12c(ncn(c1=O)CCOc1nonc1C)sc1c2CCNC1
• Canonical SMILES: Cc1nonc1OCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C14H15N5O3S/c1-8-12(18-22-17-8)21-5-4-19-7-16-13-11(14(19)20)9-2-3-15-6-10(9)23-13/h7,15H,2-6H2,1H3
• InChIKey: DPVCCVWIWBWQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0280683
• LogD (pH = 7.4): -0.30163702
• Log P: 0.5842551
• 摩尔折射率: 86.2313 cm^3
• 极化性: 30.915497 Å^3
• 极化表面积: 92.85 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: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.85
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4