N-ethyl-2-[N-(3-fluorophenyl)methanesulfonamido]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 389800
• 分子式: C17H20FN3O3S
• 平均质量: 365.4224032
• 单一同位素质量: 365.12094074
• SMILES: S(=O)(=O)(N(CC(=O)N(Cc1ccncc1)CC)c1cc(F)ccc1)C
• Canonical SMILES: CCN(C(=O)CN(S(=O)(=O)C)c1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C17H20FN3O3S/c1-3-20(12-14-7-9-19-10-8-14)17(22)13-21(25(2,23)24)16-6-4-5-15(18)11-16/h4-11H,3,12-13H2,1-2H3
• InChIKey: WTXPNBBKFJHFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[N-(3-fluorophenyl)methanesulfonamido]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-[N-(3-fluorophenyl)methanesulfonamido]-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-[(3-fluorophenyl)(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.843171
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5851608
• LogD (pH = 7.4): 0.69314486
• Log P: 0.6947645
• 摩尔折射率: 92.7588 cm^3
• 极化性: 36.302902 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.13
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6