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

• ChemBase编号: 715855
• 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)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H25N3O3/c1-29-19-8-4-7-18(15-19)17-27-14-6-11-22(27)24(28)26-21-10-2-3-12-23(21)30-20-9-5-13-25-16-20/h2-5,7-10,12-13,15-16,22H,6,11,14,17H2,1H3,(H,26,28)
• InChIKey: NEGARJCWOYMLPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.798317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9877148
• LogD (pH = 7.4): 3.4154027
• Log P: 3.5696251
• 摩尔折射率: 116.796 cm^3
• 极化性: 44.912964 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: -3.63
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6