11-{[(3-methyl-1,2-oxazol-5-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: 656017
• 分子式: C23H21F3N4O2S
• 平均质量: 474.4986496
• 单一同位素质量: 474.13373159
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H21F3N4O2S/c1-13-7-17(32-29-13)10-27-16-5-6-18-19(9-16)33-21-20(18)22(31)30(12-28-21)11-14-3-2-4-15(8-14)23(24,25)26/h2-4,7-8,12,16,27H,5-6,9-11H2,1H3
• InChIKey: ARNSNAKKVHIZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3-methyl-1,2-oxazol-5-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-{[(3-methyl-1,2-oxazol-5-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-{[(3-methyl-5-isoxazolyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5956157
• LogD (pH = 7.4): 3.3270688
• Log P: 4.161241
• 摩尔折射率: 120.65 cm^3
• 极化性: 43.43899 Å^3
• 极化表面积: 70.73 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.35
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5