4-(3-methoxypropyl)-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: 449930
• 分子式: C22H24F3N3O3S
• 平均质量: 467.5044696
• 单一同位素质量: 467.1490473
• SMILES: c12c(ncn(c2=O)CCCOC)sc2c1CCC(C2)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: COCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C22H24F3N3O3S/c1-30-9-3-8-28-13-27-20-19(21(28)29)17-7-6-15(11-18(17)32-20)26-12-14-4-2-5-16(10-14)31-22(23,24)25/h2,4-5,10,13,15,26H,3,6-9,11-12H2,1H3
• InChIKey: BEQVQMHKGAZZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-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): 1.4182056
• LogD (pH = 7.4): 2.5351307
• Log P: 4.5870986
• 摩尔折射率: 113.1319 cm^3
• 极化性: 43.018986 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.4
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7