3-{3-methyl-5-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 570937
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)Cn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: Cc1nn(c(n1)Cn1cnc2c(c1=O)cccc2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H17N5O3S/c1-11-18-15(21(19-11)12-6-7-25(23,24)9-12)8-20-10-17-14-5-3-2-4-13(14)16(20)22/h2-5,10,12H,6-9H2,1H3
• InChIKey: XYOCBZRBIAWOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-5-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-methyl-5-[(4-oxoquinazolin-3-yl)methyl]-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 3-{[1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2487316
• LogD (pH = 7.4): -0.24763489
• Log P: -0.2476209
• 摩尔折射率: 104.9886 cm^3
• 极化性: 35.010174 Å^3
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.4
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 3