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

• ChemBase编号: 721519
• 分子式: C26H26FN3O2S
• 平均质量: 463.5669432
• 单一同位素质量: 463.17297631
• SMILES: c12c(ncn(c1=O)CCc1cc(OC)ccc1)sc1c2CCC(C1)NCc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccc(cc1)F
• InChI: InChI=1S/C26H26FN3O2S/c1-32-21-4-2-3-17(13-21)11-12-30-16-29-25-24(26(30)31)22-10-9-20(14-23(22)33-25)28-15-18-5-7-19(27)8-6-18/h2-8,13,16,20,28H,9-12,14-15H2,1H3
• InChIKey: HCCLVKSJXLINLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(4-fluorophenyl)methyl]amino}-4-[2-(3-methoxyphenyl)ethyl]-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-[2-(3-methoxyphenyl)ethyl]-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-[2-(3-methoxyphenyl)ethyl]-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: 1
• LogD (pH = 5.5): 1.9705577
• LogD (pH = 7.4): 3.078835
• Log P: 5.1411676
• 摩尔折射率: 130.1999 cm^3
• 极化性: 48.550705 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.14
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6