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

• ChemBase编号: 324022
• 分子式: C21H22ClN3O2S
• 平均质量: 415.93628
• 单一同位素质量: 415.11212564
• SMILES: c12c(ncn(c1=O)Cc1c(Cl)cccc1)sc1c2CCC(C1)N1CCOCC1
• Canonical SMILES: Clc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCOCC1
• InChI: InChI=1S/C21H22ClN3O2S/c22-17-4-2-1-3-14(17)12-25-13-23-20-19(21(25)26)16-6-5-15(11-18(16)28-20)24-7-9-27-10-8-24/h1-4,13,15H,5-12H2
• InChIKey: VUSVDPQNXALZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-11-(morpholin-4-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: 4-[(2-chlorophenyl)methyl]-11-(morpholin-4-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-chlorobenzyl)-7-(4-morpholinyl)-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): 2.5377164
• LogD (pH = 7.4): 3.8019607
• Log P: 3.9115949
• 摩尔折射率: 113.3267 cm^3
• 极化性: 42.326958 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.16
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3