1-(2-methylquinolin-5-yl)-3-(thiolan-3-yl)urea

• ChemBase编号: 570801
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: C(=O)(Nc1c2c(nc(cc2)C)ccc1)NC1CCSC1
• Canonical SMILES: O=C(Nc1cccc2c1ccc(n2)C)NC1CSCC1
• InChI: InChI=1S/C15H17N3OS/c1-10-5-6-12-13(16-10)3-2-4-14(12)18-15(19)17-11-7-8-20-9-11/h2-6,11H,7-9H2,1H3,(H2,17,18,19)
• InChIKey: FAGGVKWJLBOTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylquinolin-5-yl)-3-(thiolan-3-yl)urea
• IUPAC传统名: 1-(2-methylquinolin-5-yl)-3-(thiolan-3-yl)urea
• 别名: N-(2-methylquinolin-5-yl)-N'-(tetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 12.813388
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9390318
• LogD (pH = 7.4): 2.0256743
• Log P: 2.0269046
• 摩尔折射率: 82.7489 cm^3
• 极化性: 32.586525 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.89
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 2