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

• ChemBase编号: 588560
• 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)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C17H20N4O2S/c1-9(2)15-19-13(20-23-15)7-21-8-18-16-14(17(21)22)11-5-4-10(3)6-12(11)24-16/h8-10H,4-7H2,1-3H3
• InChIKey: NJXBDLFZPFLXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]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-isopropyl-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-isopropyl-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): 3.8025808
• LogD (pH = 7.4): 3.8026354
• Log P: 3.8026361
• 摩尔折射率: 94.4122 cm^3
• 极化性: 34.046642 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: 2.95
• LOG S: -4.23
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3