N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 643984
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: CN(C(=O)C(=O)c1cccn1C)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C19H24N2O3/c1-14-8-5-9-15(2)18(14)24-13-7-12-21(4)19(23)17(22)16-10-6-11-20(16)3/h5-6,8-11H,7,12-13H2,1-4H3
• InChIKey: UNVDGLAKIULJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0853105
• LogD (pH = 7.4): 3.0853105
• Log P: 3.0853105
• 摩尔折射率: 94.9043 cm^3
• 极化性: 35.91004 Å^3
• 极化表面积: 51.54 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.07
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7