N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 705661
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OCC)CCOC)n(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1cccn1C)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C18H24N2O3/c1-4-23-16-9-7-15(8-10-16)14-20(12-13-22-3)18(21)17-6-5-11-19(17)2/h5-11H,4,12-14H2,1-3H3
• InChIKey: IASXOTUEYVEGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
• 别名: N-(4-ethoxybenzyl)-N-(2-methoxyethyl)-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3714337
• LogD (pH = 7.4): 2.3714337
• Log P: 2.3714337
• 摩尔折射率: 91.3307 cm^3
• 极化性: 34.641747 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.78
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8