N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-methanesulfonamidoacetamide

• ChemBase编号: 458844
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(NCC(=O)NCc1c(Oc2c(cccc2C)C)nccc1)C
• Canonical SMILES: O=C(CNS(=O)(=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C17H21N3O4S/c1-12-6-4-7-13(2)16(12)24-17-14(8-5-9-18-17)10-19-15(21)11-20-25(3,22)23/h4-9,20H,10-11H2,1-3H3,(H,19,21)
• InChIKey: QQGPEORNADCVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-methanesulfonamidoacetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-methanesulfonamidoacetamide
• 别名: N~1~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.149601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2114581
• LogD (pH = 7.4): 1.2108465
• Log P: 1.2115315
• 摩尔折射率: 94.8595 cm^3
• 极化性: 37.20949 Å^3
• 极化表面积: 97.39 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: 2
• Log P: 0.9
• LOG S: -2.62
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6