10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 233110
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: c12c(c(=O)[nH]c(n1)Cc1cc(c(cc1)OC)OC)c1c(s2)CCC1
• Canonical SMILES: COc1ccc(cc1OC)Cc1[nH]c(=O)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C18H18N2O3S/c1-22-12-7-6-10(8-13(12)23-2)9-15-19-17(21)16-11-4-3-5-14(11)24-18(16)20-15/h6-8H,3-5,9H2,1-2H3,(H,19,20,21)
• InChIKey: KSPUHNINEURUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 2-(3,4-dimethoxybenzyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD04631934
• PubChem SID: 164289020
• PubChem CID: 2411459

理论计算性质

• Acid pKa: 9.461099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3785238
• LogD (pH = 7.4): 3.3757877
• Log P: 3.3790007
• 摩尔折射率: 94.1232 cm^3
• 极化性: 34.797443 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 237 - 239°C
• 疏水性(logP): 2.862

产品相关信息

• 纯度: 95%