N-(2-methoxyethyl)-2,5-dimethyl-1-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 590665
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(n(c1C)c1ccccc1)C)Cc1ccncc1
• InChI: InChI=1S/C22H25N3O2/c1-17-15-21(18(2)25(17)20-7-5-4-6-8-20)22(26)24(13-14-27-3)16-19-9-11-23-12-10-19/h4-12,15H,13-14,16H2,1-3H3
• InChIKey: FUMCLNNMPXXKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2,5-dimethyl-1-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,5-dimethyl-1-phenyl-N-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
• 别名: N-(2-methoxyethyl)-2,5-dimethyl-1-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9821043
• LogD (pH = 7.4): 3.090085
• Log P: 3.0917046
• 摩尔折射率: 118.4808 cm^3
• 极化性: 41.43037 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: 2.53
• LOG S: -2.71
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7