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

• ChemBase编号: 488426
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H25N3O2/c1-18-7-4-8-19(15-18)17-27-14-6-11-22(27)24(28)26-21-10-2-3-12-23(21)29-20-9-5-13-25-16-20/h2-5,7-10,12-13,15-16,22H,6,11,14,17H2,1H3,(H,26,28)
• InChIKey: DUEPRNKXJLMUCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.798486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2138908
• LogD (pH = 7.4): 3.8921213
• Log P: 4.240718
• 摩尔折射率: 115.374 cm^3
• 极化性: 44.172237 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.28
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6