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

• ChemBase编号: 792230
• 分子式: C21H24ClN3O2S
• 平均质量: 417.95216
• 单一同位素质量: 417.1277757
• SMILES: c12c(ncn(c1=O)CCc1c(Cl)cccc1)sc1c2CCC(C1)NCCOC
• Canonical SMILES: COCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O2S/c1-27-11-9-23-15-6-7-16-18(12-15)28-20-19(16)21(26)25(13-24-20)10-8-14-4-2-3-5-17(14)22/h2-5,13,15,23H,6-12H2,1H3
• InChIKey: NOYRYZSDAFGKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-11-[(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)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): 0.8524465
• LogD (pH = 7.4): 2.102104
• Log P: 3.988733
• 摩尔折射率: 114.756 cm^3
• 极化性: 43.046432 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.64
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6