1-(8-chloroquinolin-5-yl)-3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]urea

• ChemBase编号: 641379
• 分子式: C15H16ClN3O3S
• 平均质量: 353.82384
• 单一同位素质量: 353.06009007
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2c3c(nccc3)c(cc2)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)Cl)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H16ClN3O3S/c16-12-3-4-13(11-2-1-6-17-14(11)12)19-15(20)18-8-10-5-7-23(21,22)9-10/h1-4,6,10H,5,7-9H2,(H2,18,19,20)
• InChIKey: LYSLQFYBCFDZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-chloroquinolin-5-yl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]urea
• IUPAC传统名: 1-(8-chloroquinolin-5-yl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]urea
• 别名: N-(8-chloroquinolin-5-yl)-N'-[(1,1-dioxidotetrahydro-3-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.800943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7598631
• LogD (pH = 7.4): 0.7604096
• Log P: 0.76041824
• 摩尔折射率: 89.1687 cm^3
• 极化性: 35.69009 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.1
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3