4-ethanesulfonamido-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]benzamide

• ChemBase编号: 790865
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N[C@H](c2ncccc2C)C)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C17H21N3O3S/c1-4-24(22,23)20-15-9-7-14(8-10-15)17(21)19-13(3)16-12(2)6-5-11-18-16/h5-11,13,20H,4H2,1-3H3,(H,19,21)/t13-/m0/s1
• InChIKey: GDADRCIERJKJLX-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethanesulfonamido-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-ethanesulfonamido-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]benzamide
• 别名: 4-[(ethylsulfonyl)amino]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.206482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.552135
• LogD (pH = 7.4): 1.59356
• Log P: 1.6001568
• 摩尔折射率: 93.0573 cm^3
• 极化性: 36.303326 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 1.96
• LOG S: -2.11
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5