4-[(3-fluorophenyl)methyl]-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: 516702
• 分子式: C21H22FN3O2S
• 平均质量: 399.4816832
• 单一同位素质量: 399.14167618
• SMILES: c12c(ncn(c1=O)Cc1cc(F)ccc1)sc1c2CCC(C1)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCOCC1
• InChI: InChI=1S/C21H22FN3O2S/c22-15-3-1-2-14(10-15)12-25-13-23-20-19(21(25)26)17-5-4-16(11-18(17)28-20)24-6-8-27-9-7-24/h1-3,10,13,16H,4-9,11-12H2
• InChIKey: FUGGWJNUCODBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-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-(3-fluorobenzyl)-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): 2.0763588
• LogD (pH = 7.4): 3.3406155
• Log P: 3.450252
• 摩尔折射率: 108.7383 cm^3
• 极化性: 40.132168 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.22
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3