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

• ChemBase编号: 477155
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C(=O)(c1[nH]ccc1)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc[nH]1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C17H22N2O2/c1-3-14-6-8-15(9-7-14)13-19(11-12-21-2)17(20)16-5-4-10-18-16/h4-10,18H,3,11-13H2,1-2H3
• InChIKey: RDHKJUFVZBHIRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.749586
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9066112
• LogD (pH = 7.4): 2.906611
• Log P: 2.9066112
• 摩尔折射率: 84.8644 cm^3
• 极化性: 32.126812 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.85
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7