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

• ChemBase编号: 376023
• 分子式: C26H26FN3O3S
• 平均质量: 479.5663432
• 单一同位素质量: 479.16789093
• SMILES: c12c(ncn(c1=O)Cc1cc(F)ccc1)sc1c2CCC(C1)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CNC2CCc3c(C2)sc2c3c(=O)n(cn2)Cc2cccc(c2)F)cccc1OC
• InChI: InChI=1S/C26H26FN3O3S/c1-32-21-8-4-6-17(24(21)33-2)13-28-19-9-10-20-22(12-19)34-25-23(20)26(31)30(15-29-25)14-16-5-3-7-18(27)11-16/h3-8,11,15,19,28H,9-10,12-14H2,1-2H3
• InChIKey: LNOVLLKNQNKOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,3-dimethoxyphenyl)methyl]amino}-4-[(3-fluorophenyl)methyl]-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-{[(2,3-dimethoxyphenyl)methyl]amino}-4-[(3-fluorophenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2,3-dimethoxybenzyl)amino]-3-(3-fluorobenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.639054
• LogD (pH = 7.4): 3.0818274
• Log P: 4.694835
• 摩尔折射率: 131.9081 cm^3
• 极化性: 49.24797 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5