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

• ChemBase编号: 693560
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c12c(ncn(c1=O)Cc1nc(on1)CC)sc1c2CCC(C1)C
• Canonical SMILES: CCc1onc(n1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)C
• InChI: InChI=1S/C16H18N4O2S/c1-3-13-18-12(19-22-13)7-20-8-17-15-14(16(20)21)10-5-4-9(2)6-11(10)23-15/h8-9H,3-7H2,1-2H3
• InChIKey: MWAXKCKETXEJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.265918
• LogD (pH = 7.4): 3.2659738
• Log P: 3.2659745
• 摩尔折射率: 89.8377 cm^3
• 极化性: 32.21911 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: 2.55
• LOG S: -3.79
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3