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

• ChemBase编号: 842302
• 分子式: C23H24ClN5O2S
• 平均质量: 469.98696
• 单一同位素质量: 469.13392371
• SMILES: c12c(ncn(c2=O)CCc2c(Cl)cccc2)sc2c1CCC(C2)N(Cc1nonc1C)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl)Cc1nonc1C
• InChI: InChI=1S/C23H24ClN5O2S/c1-14-19(27-31-26-14)12-28(2)16-7-8-17-20(11-16)32-22-21(17)23(30)29(13-25-22)10-9-15-5-3-4-6-18(15)24/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: SPAABNKTUFUUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-11-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9407029
• LogD (pH = 7.4): 3.5834374
• Log P: 3.944917
• 摩尔折射率: 128.0597 cm^3
• 极化性: 47.021755 Å^3
• 极化表面积: 74.83 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: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.25
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6