N-[2-(pyridin-3-yloxy)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 354108
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C1CCSCC1
• Canonical SMILES: O=C(C1CCCN1C1CCSCC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H25N3O2S/c25-21(19-7-4-12-24(19)16-9-13-27-14-10-16)23-18-6-1-2-8-20(18)26-17-5-3-11-22-15-17/h1-3,5-6,8,11,15-16,19H,4,7,9-10,12-14H2,(H,23,25)
• InChIKey: GXCZEFKOEAFQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide
• 别名: N-[2-(3-pyridinyloxy)phenyl]-1-(tetrahydro-2H-thiopyran-4-yl)prolinamide

理论计算性质

JChem

• Acid pKa: 11.799113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33803606
• LogD (pH = 7.4): 2.148029
• Log P: 2.8554835
• 摩尔折射率: 110.1733 cm^3
• 极化性: 42.501064 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: 2.33
• LOG S: -3.47
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5