N-cyclopropyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}quinoline-8-sulfonamide

• ChemBase编号: 441296
• 分子式: C24H26N2O4S
• 平均质量: 438.53924
• 单一同位素质量: 438.16132832
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N(C1CC1)Cc1cc(OCC2COCC2)ccc1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)N(C1CC1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C24H26N2O4S/c27-31(28,23-8-2-5-20-6-3-12-25-24(20)23)26(21-9-10-21)15-18-4-1-7-22(14-18)30-17-19-11-13-29-16-19/h1-8,12,14,19,21H,9-11,13,15-17H2
• InChIKey: QNLJWNMZVYWLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}quinoline-8-sulfonamide
• IUPAC传统名: N-cyclopropyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}quinoline-8-sulfonamide
• 别名: N-cyclopropyl-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-8-quinolinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2354207
• LogD (pH = 7.4): 3.2354245
• Log P: 3.2354248
• 摩尔折射率: 118.8113 cm^3
• 极化性: 48.296124 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.33
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7