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

• ChemBase编号: 549764
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)NCC=C)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: C=CCNC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-2-11-22-20(26)24-13-6-9-17(24)19(25)23-16-8-3-4-10-18(16)27-15-7-5-12-21-14-15/h2-5,7-8,10,12,14,17H,1,6,9,11,13H2,(H,22,26)(H,23,25)
• InChIKey: BMDNLWFXFKLIKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.784491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8046135
• LogD (pH = 7.4): 1.8504555
• Log P: 1.8510978
• 摩尔折射率: 102.7275 cm^3
• 极化性: 38.911263 Å^3
• 极化表面积: 83.56 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: 2.06
• LOG S: -4.62
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6