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

• ChemBase编号: 332790
• 分子式: C25H23F2N3O2S
• 平均质量: 467.5308264
• 单一同位素质量: 467.14790443
• SMILES: c12c(ncn(c1=O)Cc1c(OC)cccc1)sc1c2CCC(C1)NCc1c(c(F)ccc1)F
• Canonical SMILES: COc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccc(c1F)F
• InChI: InChI=1S/C25H23F2N3O2S/c1-32-20-8-3-2-5-16(20)13-30-14-29-24-22(25(30)31)18-10-9-17(11-21(18)33-24)28-12-15-6-4-7-19(26)23(15)27/h2-8,14,17,28H,9-13H2,1H3
• InChIKey: IOPCBUIGQMKWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,3-difluorophenyl)methyl]amino}-4-[(2-methoxyphenyl)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-difluorophenyl)methyl]amino}-4-[(2-methoxyphenyl)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-difluorobenzyl)amino]-3-(2-methoxybenzyl)-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): 2.0245976
• LogD (pH = 7.4): 3.581899
• Log P: 4.9952083
• 摩尔折射率: 125.6613 cm^3
• 极化性: 46.41868 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.63
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5