4-[2-(3-fluorophenyl)ethyl]-11-(morpholin-4-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 534841
• 分子式: C22H24FN3O2S
• 平均质量: 413.5082632
• 单一同位素质量: 413.15732624
• SMILES: c12c(ncn(c2=O)CCc2cc(F)ccc2)sc2c1CCC(C2)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCOCC1
• InChI: InChI=1S/C22H24FN3O2S/c23-16-3-1-2-15(12-16)6-7-26-14-24-21-20(22(26)27)18-5-4-17(13-19(18)29-21)25-8-10-28-11-9-25/h1-3,12,14,17H,4-11,13H2
• InChIKey: VMRIFRIOAUTFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenyl)ethyl]-11-(morpholin-4-yl)-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-(3-fluorophenyl)ethyl]-11-(morpholin-4-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(3-fluorophenyl)ethyl]-7-(4-morpholinyl)-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): 2.36384
• LogD (pH = 7.4): 3.6290112
• Log P: 3.7389133
• 摩尔折射率: 113.4933 cm^3
• 极化性: 41.966774 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: 3.03
• LOG S: -3.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4