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

• ChemBase编号: 660313
• 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)Cc1c(C)cccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccc1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H25N3O2/c1-18-8-2-3-9-19(18)17-27-15-7-12-22(27)24(28)26-21-11-4-5-13-23(21)29-20-10-6-14-25-16-20/h2-6,8-11,13-14,16,22H,7,12,15,17H2,1H3,(H,26,28)
• InChIKey: XPMFLEGTJMYMKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.798597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0646336
• LogD (pH = 7.4): 3.799262
• Log P: 4.240718
• 摩尔折射率: 115.374 cm^3
• 极化性: 44.172466 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: 4.03
• LOG S: -4.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6