1-[(4-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 716754
• 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)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H25N3O3/c1-29-19-12-10-18(11-13-19)17-27-15-5-8-22(27)24(28)26-21-7-2-3-9-23(21)30-20-6-4-14-25-16-20/h2-4,6-7,9-14,16,22H,5,8,15,17H2,1H3,(H,26,28)
• InChIKey: ICQFJXPALOJLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.798319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9770868
• LogD (pH = 7.4): 3.412077
• Log P: 3.5696251
• 摩尔折射率: 116.796 cm^3
• 极化性: 44.912933 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.71
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6