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

• ChemBase编号: 779078
• 分子式: C21H22F3N3O3S
• 平均质量: 453.4778896
• 单一同位素质量: 453.13339724
• SMILES: c12c(ncn(c2=O)CCOC)sc2c1CCC(C2)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: COCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C21H22F3N3O3S/c1-29-8-7-27-12-26-19-18(20(27)28)16-6-5-14(10-17(16)31-19)25-11-13-3-2-4-15(9-13)30-21(22,23)24/h2-4,9,12,14,25H,5-8,10-11H2,1H3
• InChIKey: KXNJLGJGTUCMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-11-({[3-(trifluoromethoxy)phenyl]methyl}amino)-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-(2-methoxyethyl)-11-({[3-(trifluoromethoxy)phenyl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-methoxyethyl)-7-{[3-(trifluoromethoxy)benzyl]amino}-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): 1.3583889
• LogD (pH = 7.4): 2.4754534
• Log P: 4.5271387
• 摩尔折射率: 108.2665 cm^3
• 极化性: 41.202335 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.88
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6