N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 664980
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1cc(C(=O)NCC2OCCN(C2)S(=O)(=O)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H23N3O4S/c1-12-5-4-6-15-16(9-13(2)20-17(12)15)18(22)19-10-14-11-21(7-8-25-14)26(3,23)24/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,22)
• InChIKey: NPWCVJFQIIYSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.235298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4276209
• LogD (pH = 7.4): 0.43179914
• Log P: 0.43185267
• 摩尔折射率: 98.2231 cm^3
• 极化性: 39.643772 Å^3
• 极化表面积: 88.6 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: 1
• Log P: 1.14
• LOG S: -2.92
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3