3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 400433
• 分子式: C13H12N4O2S
• 平均质量: 288.32498
• 单一同位素质量: 288.06809664
• SMILES: n1(c(=O)c2c(nc1)cccc2)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C13H12N4O2S/c1-20-7-11-15-12(19-16-11)6-17-8-14-10-5-3-2-4-9(10)13(17)18/h2-5,8H,6-7H2,1H3
• InChIKey: UNCIGKBQRYTLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)quinazolin-4-one
• 别名: 3-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.578202
• LogD (pH = 7.4): 1.5785601
• Log P: 1.5785648
• 摩尔折射率: 79.4564 cm^3
• 极化性: 28.324043 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.91
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4