N-(2-{4-[(5-ethylpyridin-2-yl)methyl]morpholin-2-yl}ethyl)methanesulfonamide

• ChemBase编号: 332444
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: S(=O)(=O)(NCCC1OCCN(Cc2ncc(cc2)CC)C1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCOC(C1)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H25N3O3S/c1-3-13-4-5-14(16-10-13)11-18-8-9-21-15(12-18)6-7-17-22(2,19)20/h4-5,10,15,17H,3,6-9,11-12H2,1-2H3
• InChIKey: KEUKDUKNRRJPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(5-ethylpyridin-2-yl)methyl]morpholin-2-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{4-[(5-ethylpyridin-2-yl)methyl]morpholin-2-yl}ethyl)methanesulfonamide
• 别名: N-(2-{4-[(5-ethylpyridin-2-yl)methyl]morpholin-2-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.603976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.056957785
• LogD (pH = 7.4): 0.15110533
• Log P: 0.15456006
• 摩尔折射率: 86.1685 cm^3
• 极化性: 34.584915 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -0.53
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6