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

• ChemBase编号: 376373
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c(Oc2cnc(cc2)C)nccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H22N4O3/c1-13-7-8-16(12-21-13)26-19-15(5-3-9-20-19)11-22-18(25)14(2)23-10-4-6-17(23)24/h3,5,7-9,12,14H,4,6,10-11H2,1-2H3,(H,22,25)
• InChIKey: YHFUCCXFHADCSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.548967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.485806
• LogD (pH = 7.4): 0.62074083
• Log P: 0.62279093
• 摩尔折射率: 95.8966 cm^3
• 极化性: 37.06453 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 0.88
• LOG S: -3.04
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6