4-(2-methoxyphenyl)-11-methyl-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

• ChemBase编号: 250032
• 分子式: C18H18N2O2S2
• 平均质量: 358.47772
• 单一同位素质量: 358.08096983
• SMILES: n1(c(=S)[nH]c2c(c1=O)c1c(s2)CC(CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(=S)[nH]c2c(c1=O)c1CCC(Cc1s2)C
• InChI: InChI=1S/C18H18N2O2S2/c1-10-7-8-11-14(9-10)24-16-15(11)17(21)20(18(23)19-16)12-5-3-4-6-13(12)22-2/h3-6,10H,7-9H2,1-2H3,(H,19,23)
• InChIKey: WABWJKVMABZZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-11-methyl-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7)-dien-3-one
• IUPAC传统名: 4-(2-methoxyphenyl)-11-methyl-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7)-dien-3-one
• 别名: 3-(2-methoxyphenyl)-7-methyl-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

登记号

• MDL号: MFCD07366349
• PubChem SID: 164305942
• PubChem CID: 4962885

理论计算性质

• Acid pKa: 8.000018
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1776285
• LogD (pH = 7.4): 5.0870132
• Log P: 5.178931
• 摩尔折射率: 101.1391 cm^3
• 极化性: 38.131268 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 4.629

产品相关信息

• 纯度: 95%