4-cyano-N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 749442
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)CCOC)[nH]cc(c1)C#N
• Canonical SMILES: COCCN(C(=O)c1[nH]cc(c1)C#N)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H19N3O3/c1-22-7-6-20(12-13-4-3-5-15(8-13)23-2)17(21)16-9-14(10-18)11-19-16/h3-5,8-9,11,19H,6-7,12H2,1-2H3
• InChIKey: XMWSKHDPQVNBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
• 别名: 4-cyano-N-(3-methoxybenzyl)-N-(2-methoxyethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.144131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.647045
• LogD (pH = 7.4): 1.6469706
• Log P: 1.647046
• 摩尔折射率: 87.407 cm^3
• 极化性: 32.886753 Å^3
• 极化表面积: 78.35 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: 1
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7