4-[2-(2-chlorophenyl)ethyl]-11-[4-(2-methoxyethyl)piperazin-1-yl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 711246
• 分子式: C25H31ClN4O2S
• 平均质量: 487.05724
• 单一同位素质量: 486.18562493
• SMILES: c12c(ncn(c2=O)CCc2c(Cl)cccc2)sc2c1CCC(N1CCN(CC1)CCOC)C2
• Canonical SMILES: COCCN1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl
• InChI: InChI=1S/C25H31ClN4O2S/c1-32-15-14-28-10-12-29(13-11-28)19-6-7-20-22(16-19)33-24-23(20)25(31)30(17-27-24)9-8-18-4-2-3-5-21(18)26/h2-5,17,19H,6-16H2,1H3
• InChIKey: CNYMBDPSBXSZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-11-[4-(2-methoxyethyl)piperazin-1-yl]-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-[2-(2-chlorophenyl)ethyl]-11-[4-(2-methoxyethyl)piperazin-1-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(2-chlorophenyl)ethyl]-7-[4-(2-methoxyethyl)-1-piperazinyl]-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: 0
• LogD (pH = 5.5): 1.5771961
• LogD (pH = 7.4): 3.3522227
• Log P: 4.2189007
• 摩尔折射率: 136.1008 cm^3
• 极化性: 51.200005 Å^3
• 极化表面积: 48.38 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: 0
• Log P: 2.72
• LOG S: -3.37
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6