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

• ChemBase编号: 549615
• 分子式: C21H22ClN3OS
• 平均质量: 399.93688
• 单一同位素质量: 399.11721102
• SMILES: c12c(ncn(c1=O)CCc1c(Cl)cccc1)sc1c2CCC(C1)NCC=C
• Canonical SMILES: C=CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3OS/c1-2-10-23-15-7-8-16-18(12-15)27-20-19(16)21(26)25(13-24-20)11-9-14-5-3-4-6-17(14)22/h2-6,13,15,23H,1,7-12H2
• InChIKey: TUVVZBIQRVVWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-11-[(prop-2-en-1-yl)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-(prop-2-en-1-ylamino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(allylamino)-3-[2-(2-chlorophenyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6462826
• LogD (pH = 7.4): 2.9445653
• Log P: 4.766958
• 摩尔折射率: 112.8752 cm^3
• 极化性: 42.089645 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.85
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6