N-[(2-methoxyphenyl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 537857
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N(C(=O)CCN1OCCC1)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCN1CCCO1)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O3/c1-25-19-8-3-2-7-18(19)16-22(15-17-6-4-10-21-14-17)20(24)9-12-23-11-5-13-26-23/h2-4,6-8,10,14H,5,9,11-13,15-16H2,1H3
• InChIKey: BFHWSIKYUIDOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-isoxazolidin-2-yl-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0482603
• LogD (pH = 7.4): 1.119666
• Log P: 1.1206774
• 摩尔折射率: 99.7678 cm^3
• 极化性: 38.965473 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.02
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8