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

• ChemBase编号: 787214
• 分子式: C23H26ClN3O3S
• 平均质量: 459.98884
• 单一同位素质量: 459.13834039
• SMILES: c12c(ncn(c2=O)CCc2cc(Cl)ccc2)sc2c1CCC(C2)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C23H26ClN3O3S/c1-3-30-20(28)13-26(2)17-7-8-18-19(12-17)31-22-21(18)23(29)27(14-25-22)10-9-15-5-4-6-16(24)11-15/h4-6,11,14,17H,3,7-10,12-13H2,1-2H3
• InChIKey: FLNAYBUWHZJPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({4-[2-(3-chlorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({4-[2-(3-chlorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}(methyl)amino)acetate
• 别名: ethyl N-{3-[2-(3-chlorophenyl)ethyl]-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2201521
• LogD (pH = 7.4): 4.3281546
• Log P: 4.3994417
• 摩尔折射率: 124.6095 cm^3
• 极化性: 46.81978 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6