3-(propoxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 459967
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CC(CC1)COCCC)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C20H25N3O3/c1-2-12-25-15-16-9-11-23(14-16)20(24)22-17-5-7-18(8-6-17)26-19-4-3-10-21-13-19/h3-8,10,13,16H,2,9,11-12,14-15H2,1H3,(H,22,24)
• InChIKey: GSDSRWJDQAPOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propoxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(propoxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(propoxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.879571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.458147
• LogD (pH = 7.4): 2.5048451
• Log P: 2.505483
• 摩尔折射率: 101.3413 cm^3
• 极化性: 38.626984 Å^3
• 极化表面积: 63.69 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: 2.39
• LOG S: -3.83
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7