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

• ChemBase编号: 504687
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C(=O)(Nc1c(Oc2cnccc2)cccc1)C1N(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1CCc1ccccc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H25N3O2/c28-24(22-12-7-16-27(22)17-14-19-8-2-1-3-9-19)26-21-11-4-5-13-23(21)29-20-10-6-15-25-18-20/h1-6,8-11,13,15,18,22H,7,12,14,16-17H2,(H,26,28)
• InChIKey: LNIQBTLRDWUHSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.798908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7908826
• LogD (pH = 7.4): 3.5408974
• Log P: 4.0159574
• 摩尔折射率: 115.0878 cm^3
• 极化性: 44.175335 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.84
• LOG S: -4.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7