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

• ChemBase编号: 625812
• 分子式: C22H20F3N5O2S
• 平均质量: 475.4867096
• 单一同位素质量: 475.12898057
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCc1nonc1C
• Canonical SMILES: Cc1nonc1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H20F3N5O2S/c1-12-17(29-32-28-12)9-26-15-5-6-16-18(8-15)33-20-19(16)21(31)30(11-27-20)10-13-3-2-4-14(7-13)22(23,24)25/h2-4,7,11,15,26H,5-6,8-10H2,1H3
• InChIKey: DFNFPEQZKOSUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-4-{[3-(trifluoromethyl)phenyl]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: 11-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-3-[3-(trifluoromethyl)benzyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2098331
• LogD (pH = 7.4): 2.933896
• Log P: 3.5470116
• 摩尔折射率: 119.1789 cm^3
• 极化性: 42.640324 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.61
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5