1-(2,3-dihydro-1H-inden-2-yl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 647539
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: N1(C2Cc3c(C2)cccc3)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C1Cc2c(C1)cccc2)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C25H25N3O2/c29-25(27-22-10-3-4-12-24(22)30-21-9-5-13-26-17-21)23-11-6-14-28(23)20-15-18-7-1-2-8-19(18)16-20/h1-5,7-10,12-13,17,20,23H,6,11,14-16H2,(H,27,29)
• InChIKey: TXOCFEJHCZNRHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.799011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6436511
• LogD (pH = 7.4): 3.447878
• Log P: 4.115613
• 摩尔折射率: 118.0676 cm^3
• 极化性: 45.204815 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.36
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5