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

• ChemBase编号: 343883
• 分子式: C26H26FN3OS
• 平均质量: 447.5675432
• 单一同位素质量: 447.17806169
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C26H26FN3OS/c27-20-10-8-19(9-11-20)16-28-21-12-13-22-23(15-21)32-25-24(22)26(31)30(17-29-25)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,21,28H,4,7,12-16H2
• InChIKey: GXMLFYNQWYSLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(4-fluorophenyl)methyl]amino}-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-{[(4-fluorophenyl)methyl]amino}-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(4-fluorobenzyl)amino]-3-(3-phenylpropyl)-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): 2.5727594
• LogD (pH = 7.4): 3.6810346
• Log P: 5.7434077
• 摩尔折射率: 128.3377 cm^3
• 极化性: 47.86198 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: 4.83
• LOG S: -6.76
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7