N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 774516
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CC2NC(=O)CC2)cccn1
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H23N3O3/c1-13-5-3-6-14(2)19(13)26-20-15(7-4-10-21-20)12-22-18(25)11-16-8-9-17(24)23-16/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: KFEFVLMQVDYUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.565321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2402105
• LogD (pH = 7.4): 2.2402744
• Log P: 2.2402754
• 摩尔折射率: 98.5234 cm^3
• 极化性: 37.87181 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 0.43
• LOG S: -2.14
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6