11-{methyl[(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: 618591
• 分子式: C23H22F3N5O2S
• 平均质量: 489.5132896
• 单一同位素质量: 489.14463063
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)N(Cc1nonc1C)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F)Cc1nonc1C
• InChI: InChI=1S/C23H22F3N5O2S/c1-13-18(29-33-28-13)11-30(2)16-6-7-17-19(9-16)34-21-20(17)22(32)31(12-27-21)10-14-4-3-5-15(8-14)23(24,25)26/h3-5,8,12,16H,6-7,9-11H2,1-2H3
• InChIKey: KSEMGDOMUZLPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{methyl[(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-{methyl[(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-{methyl[(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: 0
• LogD (pH = 5.5): 1.9268193
• LogD (pH = 7.4): 3.5691204
• Log P: 3.9300594
• 摩尔折射率: 124.4736 cm^3
• 极化性: 44.45545 Å^3
• 极化表面积: 74.83 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: 0
• Log P: 3.6
• LOG S: -4.78
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5