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

• ChemBase编号: 543591
• 分子式: C28H29N3O2S
• 平均质量: 471.61376
• 单一同位素质量: 471.19804818
• SMILES: c12c(ncn(c2=O)CCc2ccc(cc2)OC)sc2c1CCC(N1Cc3c(CC1)cccc3)C2
• Canonical SMILES: COc1ccc(cc1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H29N3O2S/c1-33-23-9-6-19(7-10-23)12-14-31-18-29-27-26(28(31)32)24-11-8-22(16-25(24)34-27)30-15-13-20-4-2-3-5-21(20)17-30/h2-7,9-10,18,22H,8,11-17H2,1H3
• InChIKey: KROPBPDWETUOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxyphenyl)ethyl]-11-(1,2,3,4-tetrahydroisoquinolin-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[2-(4-methoxyphenyl)ethyl]-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: 0
• LogD (pH = 5.5): 2.2586284
• LogD (pH = 7.4): 3.8846514
• Log P: 5.421402
• 摩尔折射率: 138.5878 cm^3
• 极化性: 51.759605 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4