4-[(4-fluorophenyl)methyl]-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: 409171
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: c12c(ncn(c1=O)Cc1ccc(F)cc1)sc1c2CCC(C1)NCCOC
• Canonical SMILES: COCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O2S/c1-26-9-8-22-15-6-7-16-17(10-15)27-19-18(16)20(25)24(12-23-19)11-13-2-4-14(21)5-3-13/h2-5,12,15,22H,6-11H2,1H3
• InChIKey: RARUXQZHGCQNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-(4-fluorobenzyl)-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): 0.10265913
• LogD (pH = 7.4): 1.3527569
• Log P: 3.238729
• 摩尔折射率: 105.4126 cm^3
• 极化性: 39.0161 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: 2.04
• LOG S: -4.05
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5