N1-ethyl-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 352169
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)NCC)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c1-2-21-19(25)23-12-6-9-16(23)18(24)22-15-8-3-4-10-17(15)26-14-7-5-11-20-13-14/h3-5,7-8,10-11,13,16H,2,6,9,12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: POEOUYSHNLQLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-ethyl-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N1-ethyl-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide
• 别名: N~1~-ethyl-N~2~-[2-(3-pyridinyloxy)phenyl]-1,2-pyrrolidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.784683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4301716
• LogD (pH = 7.4): 1.4760137
• Log P: 1.476656
• 摩尔折射率: 98.3134 cm^3
• 极化性: 37.317528 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -4.47
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4