N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 640801
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c2c(nc(c1)C)cccc2)C
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H21N3O4S/c1-12-9-15(14-5-3-4-6-16(14)19-12)17(21)18-10-13-11-20(7-8-24-13)25(2,22)23/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: WBBFUOYFTNYIRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08584146
• LogD (pH = 7.4): -0.08162278
• Log P: -0.08156871
• 摩尔折射率: 93.1819 cm^3
• 极化性: 37.882484 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: 0.68
• LOG S: -2.43
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3