3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-(quinolin-8-yl)urea

• ChemBase编号: 822641
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Nc1c2ncccc2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1nccc2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-25(22,23)20-8-9-24-13(11-20)10-18-16(21)19-14-6-2-4-12-5-3-7-17-15(12)14/h2-7,13H,8-11H2,1H3,(H2,18,19,21)
• InChIKey: JAQHJIDYAYORCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-(quinolin-8-yl)urea
• IUPAC传统名: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-(quinolin-8-yl)urea
• 别名: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-N'-quinolin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.877952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1625774
• LogD (pH = 7.4): -0.15946807
• Log P: -0.15941434
• 摩尔折射率: 93.0517 cm^3
• 极化性: 37.469425 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.03
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 3