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

• ChemBase编号: 442928
• 分子式: C23H28ClN3O2S
• 平均质量: 446.00532
• 单一同位素质量: 445.15907583
• SMILES: c12c(ncn(c1=O)CCc1c(Cl)cccc1)sc1c2CCC(C1)NCCOC(C)C
• Canonical SMILES: CC(OCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl)C
• InChI: InChI=1S/C23H28ClN3O2S/c1-15(2)29-12-10-25-17-7-8-18-20(13-17)30-22-21(18)23(28)27(14-26-22)11-9-16-5-3-4-6-19(16)24/h3-6,14-15,17,25H,7-13H2,1-2H3
• InChIKey: MSQYYNRSDXHAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-11-{[2-(propan-2-yloxy)ethyl]amino}-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-[(2-isopropoxyethyl)amino]-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-[(2-isopropoxyethyl)amino]-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): 1.6260927
• LogD (pH = 7.4): 2.876634
• Log P: 4.762116
• 摩尔折射率: 123.9234 cm^3
• 极化性: 46.718796 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.66
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7