4-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 380021
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S(=O)(=O)(c1ccc(CN2CC(OCC2)Cc2cc(F)ccc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O3S/c1-21-26(23,24)19-7-5-15(6-8-19)13-22-9-10-25-18(14-22)12-16-3-2-4-17(20)11-16/h2-8,11,18,21H,9-10,12-14H2,1H3
• InChIKey: KIZGQGCDEZFFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)-N-methylbenzenesulfonamide
• 别名: 4-{[2-(3-fluorobenzyl)-4-morpholinyl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.918128
• LogD (pH = 7.4): 2.7108757
• Log P: 2.7414522
• 摩尔折射率: 99.984 cm^3
• 极化性: 39.168793 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5