1-methanesulfonyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 394058
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H23N3O4S/c1-14-7-3-4-10-17(14)26-19-15(8-5-11-20-19)13-21-18(23)16-9-6-12-22(16)27(2,24)25/h3-5,7-8,10-11,16H,6,9,12-13H2,1-2H3,(H,21,23)
• InChIKey: YCDJUBUTUNFROG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-methanesulfonyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1-(methylsulfonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.536782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5394747
• LogD (pH = 7.4): 1.5395391
• Log P: 1.5395399
• 摩尔折射率: 102.0013 cm^3
• 极化性: 40.233788 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.93
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5