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

• ChemBase编号: 416736
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H25N3O3/c1-29-22-12-4-2-8-18(22)17-27-15-7-11-21(27)24(28)26-20-10-3-5-13-23(20)30-19-9-6-14-25-16-19/h2-6,8-10,12-14,16,21H,7,11,15,17H2,1H3,(H,26,28)
• InChIKey: AODSCXBRDZLUBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 44.913177 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
• Acid pKa: 11.798293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1183412
• LogD (pH = 7.4): 3.4517596
• Log P: 3.5696251
• 摩尔折射率: 116.796 cm^3

Provided by Chembridge

• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.86