N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,8-dimethylquinoline-3-carboxamide

• ChemBase编号: 405722
• 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)c1c(nc2c(c1)cccc2C)C)C
• Canonical SMILES: O=C(c1cc2cccc(c2nc1C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O4S/c1-12-5-4-6-14-9-16(13(2)20-17(12)14)18(22)19-10-15-11-21(7-8-25-15)26(3,23)24/h4-6,9,15H,7-8,10-11H2,1-3H3,(H,19,22)
• InChIKey: AAMSWCIWWKBMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,8-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,8-dimethylquinoline-3-carboxamide
• 别名: 2,8-dimethyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.646547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41984457
• LogD (pH = 7.4): 0.43169934
• Log P: 0.43185267
• 摩尔折射率: 98.2231 cm^3
• 极化性: 39.642242 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: 1.33
• LOG S: -3.09
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3