11-(morpholin-4-yl)-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: 858057
• 分子式: C22H22F3N3O2S
• 平均质量: 449.4891896
• 单一同位素质量: 449.13848262
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)N1CCOCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)N1CCOCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O2S/c23-22(24,25)15-3-1-2-14(10-15)12-28-13-26-20-19(21(28)29)17-5-4-16(11-18(17)31-20)27-6-8-30-9-7-27/h1-3,10,13,16H,4-9,11-12H2
• InChIKey: ATHHWKXSTOKQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(morpholin-4-yl)-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-(morpholin-4-yl)-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-morpholinyl)-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: 0
• LogD (pH = 5.5): 2.8115132
• LogD (pH = 7.4): 4.0757623
• Log P: 4.1853986
• 摩尔折射率: 114.4956 cm^3
• 极化性: 41.55842 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3