1-[(3-hydroxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 434430
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H23N3O3/c27-18-7-3-6-17(14-18)16-26-13-5-10-21(26)23(28)25-20-9-1-2-11-22(20)29-19-8-4-12-24-15-19/h1-4,6-9,11-12,14-15,21,27H,5,10,13,16H2,(H,25,28)
• InChIKey: QQOGXPVJPZTNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(3-hydroxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3-hydroxybenzyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 9.41571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0662532
• LogD (pH = 7.4): 3.3228474
• Log P: 3.423731
• 摩尔折射率: 112.3137 cm^3
• 极化性: 42.997837 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 2.91
• LOG S: -3.58
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6