4-[2-(2-chlorophenyl)ethyl]-11-{[(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: 435934
• 分子式: C22H22ClN5O2S
• 平均质量: 455.96038
• 单一同位素质量: 455.11827365
• SMILES: c12c(ncn(c1=O)CCc1c(Cl)cccc1)sc1c2CCC(C1)NCc1nonc1C
• Canonical SMILES: Clc1ccccc1CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1nonc1C
• InChI: InChI=1S/C22H22ClN5O2S/c1-13-18(27-30-26-13)11-24-15-6-7-16-19(10-15)31-21-20(16)22(29)28(12-25-21)9-8-14-4-2-3-5-17(14)23/h2-5,12,15,24H,6-11H2,1H3
• InChIKey: ZDNKYUIFBASYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-11-{[(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-{[(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-{[(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: 1
• LogD (pH = 5.5): 1.2240862
• LogD (pH = 7.4): 2.9482975
• Log P: 3.561869
• 摩尔折射率: 122.765 cm^3
• 极化性: 45.190235 Å^3
• 极化表面积: 83.62 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: 1
• Log P: 3.49
• LOG S: -5.08
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6