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

• ChemBase编号: 763129
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)NCCCC)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-2-3-13-23-21(27)25-14-7-10-18(25)20(26)24-17-9-4-5-11-19(17)28-16-8-6-12-22-15-16/h4-6,8-9,11-12,15,18H,2-3,7,10,13-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: FCKYLLDXLZBCPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.784834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3972626
• LogD (pH = 7.4): 2.4431047
• Log P: 2.443747
• 摩尔折射率: 107.4384 cm^3
• 极化性: 40.99358 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -5.23
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5