N-(2-methoxyethyl)-1-methyl-5-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 381824
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(n1C)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C21H23N3O2/c1-23-19(17-8-4-3-5-9-17)11-12-20(23)21(25)24(14-15-26-2)16-18-10-6-7-13-22-18/h3-13H,14-16H2,1-2H3
• InChIKey: XWCMRMAQAGSRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-5-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-5-phenyl-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-5-phenyl-N-(pyridin-2-ylmethyl)-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): 2.5856516
• LogD (pH = 7.4): 2.6030958
• Log P: 2.603323
• 摩尔折射率: 102.4535 cm^3
• 极化性: 40.342934 Å^3
• 极化表面积: 47.36 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: 1.27
• LOG S: -1.53
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7