4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 558883
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12c(ncn(c1=O)Cc1nc(on1)C(C)C)sc1c2CCCCC1
• Canonical SMILES: CC(c1onc(n1)Cn1cnc2c(c1=O)c1CCCCCc1s2)C
• InChI: InChI=1S/C17H20N4O2S/c1-10(2)15-19-13(20-23-15)8-21-9-18-16-14(17(21)22)11-6-4-3-5-7-12(11)24-16/h9-10H,3-8H2,1-2H3
• InChIKey: REBHSDUJPUWZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9148881
• LogD (pH = 7.4): 3.9149437
• Log P: 3.9149444
• 摩尔折射率: 94.4646 cm^3
• 极化性: 34.04665 Å^3
• 极化表面积: 71.59 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.26
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3