4-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 790453
• 分子式: C16H14F3N3O2S
• 平均质量: 369.3614696
• 单一同位素质量: 369.07588236
• SMILES: c12c(ncn(c1=O)Cc1c(C(F)(F)F)oc(c1)C)sc1c2CCNC1
• Canonical SMILES: Cc1oc(c(c1)Cn1cnc2c(c1=O)c1CCNCc1s2)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O2S/c1-8-4-9(13(24-8)16(17,18)19)6-22-7-21-14-12(15(22)23)10-2-3-20-5-11(10)25-14/h4,7,20H,2-3,5-6H2,1H3
• InChIKey: KUWVCIILLPKILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.124134004
• LogD (pH = 7.4): 1.6023612
• Log P: 2.487662
• 摩尔折射率: 88.5304 cm^3
• 极化性: 31.29335 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 2.09
• LOG S: -3.68
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 2