3-[(3,4-dimethoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 240903
• 分子式: C17H16N2O3S
• 平均质量: 328.38554
• 单一同位素质量: 328.08816338
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N2O3S/c1-21-14-8-7-11(9-15(14)22-2)10-19-16(20)12-5-3-4-6-13(12)18-17(19)23/h3-9H,10H2,1-2H3,(H,18,23)
• InChIKey: VJEZWQQCHITBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylquinazolin-4-one
• 别名: 3-(3,4-dimethoxybenzyl)-2-mercaptoquinazolin-4(3H)-one

登记号

• MDL号: MFCD03960513
• PubChem SID: 164296813
• PubChem CID: 2374149

理论计算性质

• Acid pKa: 6.421465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3483732
• LogD (pH = 7.4): 2.5982327
• Log P: 3.3931587
• 摩尔折射率: 93.0939 cm^3
• 极化性: 34.539288 Å^3
• 极化表面积: 51.13 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

• 疏水性(logP): 2.773

产品相关信息

• 纯度: 95%