N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 859299
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c(Oc2c(cccc2C)C)nccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H25N3O3/c1-14-7-4-8-15(2)19(14)27-21-17(9-5-11-22-21)13-23-20(26)16(3)24-12-6-10-18(24)25/h4-5,7-9,11,16H,6,10,12-13H2,1-3H3,(H,23,26)
• InChIKey: WMIVQDFTMNLTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.905306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.735871
• LogD (pH = 7.4): 2.7359352
• Log P: 2.735936
• 摩尔折射率: 103.5444 cm^3
• 极化性: 39.711155 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.87
• LOG S: -3.44
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6