N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 832499
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(CCN1OCCC1)N(CCCOc1cc(c(cc1)C)C)C
• Canonical SMILES: O=C(N(CCCOc1ccc(c(c1)C)C)C)CCN1CCCO1
• InChI: InChI=1S/C18H28N2O3/c1-15-6-7-17(14-16(15)2)22-12-4-9-19(3)18(21)8-11-20-10-5-13-23-20/h6-7,14H,4-5,8-13H2,1-3H3
• InChIKey: RRKQIVKFJXSOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-[3-(3,4-dimethylphenoxy)propyl]-3-isoxazolidin-2-yl-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7777213
• LogD (pH = 7.4): 1.7779244
• Log P: 1.7779269
• 摩尔折射率: 91.7363 cm^3
• 极化性: 35.646996 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.62
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8