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

• ChemBase编号: 455725
• 分子式: C27H28ClN3O2S
• 平均质量: 494.04812
• 单一同位素质量: 493.15907583
• SMILES: c12c(ncn(c1=O)CCc1c(Cl)cccc1)sc1c2CCC(C1)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl
• InChI: InChI=1S/C27H28ClN3O2S/c1-33-23-9-5-3-7-19(23)12-14-29-20-10-11-21-24(16-20)34-26-25(21)27(32)31(17-30-26)15-13-18-6-2-4-8-22(18)28/h2-9,17,20,29H,10-16H2,1H3
• InChIKey: ZKXFSIRKRSTKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-11-{[2-(2-methoxyphenyl)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-(2-methoxyphenyl)ethyl]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-(2-methoxyphenyl)ethyl]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): 2.6760466
• LogD (pH = 7.4): 3.4340925
• Log P: 5.8911715
• 摩尔折射率: 139.5433 cm^3
• 极化性: 52.52258 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.76
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7