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

• ChemBase编号: 509361
• 分子式: C26H24F3N3OS
• 平均质量: 483.5484696
• 单一同位素质量: 483.15921806
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: Fc1c(F)cc(cc1F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C26H24F3N3OS/c27-20-11-17(12-21(28)24(20)29)14-30-18-8-9-19-22(13-18)34-25-23(19)26(33)32(15-31-25)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,11-12,15,18,30H,4,7-10,13-14H2
• InChIKey: RXJBMMZMWAIDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenylpropyl)-11-{[(3,4,5-trifluorophenyl)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-phenylpropyl)-11-{[(3,4,5-trifluorophenyl)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-phenylpropyl)-7-[(3,4,5-trifluorobenzyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.958033
• LogD (pH = 7.4): 4.373785
• Log P: 6.0288115
• 摩尔折射率: 128.7705 cm^3
• 极化性: 47.267014 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -7.42
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7