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

• ChemBase编号: 543594
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N(C(=O)CCN1OCCC1)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCN1CCCO1)C1CC1
• InChI: InChI=1S/C17H24N2O3/c1-21-16-6-3-2-5-14(16)13-19(15-7-8-15)17(20)9-11-18-10-4-12-22-18/h2-3,5-6,15H,4,7-13H2,1H3
• InChIKey: QQJCVUIZUBXNJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0793072
• LogD (pH = 7.4): 1.0794395
• Log P: 1.0794412
• 摩尔折射率: 84.5233 cm^3
• 极化性: 33.22983 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.12
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7