1-(pent-4-enoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 450383
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c1-2-3-12-20(25)24-14-7-10-18(24)21(26)23-17-9-4-5-11-19(17)27-16-8-6-13-22-15-16/h2,4-6,8-9,11,13,15,18H,1,3,7,10,12,14H2,(H,23,26)
• InChIKey: FZMLYUWUURIXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pent-4-enoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(pent-4-enoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(4-pentenoyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Log P: 2.5154028
• 摩尔折射率: 103.8644 cm^3
• 极化性: 39.609436 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.786923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.468918
• LogD (pH = 7.4): 2.5147605

Provided by Chembridge

• Log P: 2.01
• LOG S: -4.09
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1