N-benzyl-1,5-dimethyl-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 658813
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(n(c(cc1)C)C)C(=O)N(Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN(C(=O)c1ccc(n1C)C)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-16-8-7-11-19(22-16)15-24(14-18-9-5-4-6-10-18)21(25)20-13-12-17(2)23(20)3/h4-13H,14-15H2,1-3H3
• InChIKey: KDNVGWAQSRUTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1,5-dimethyl-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-benzyl-1,5-dimethyl-N-[(6-methylpyridin-2-yl)methyl]pyrrole-2-carboxamide
• 别名: N-benzyl-1,5-dimethyl-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0535014
• LogD (pH = 7.4): 3.1372936
• Log P: 3.1384768
• 摩尔折射率: 100.7501 cm^3
• 极化性: 38.140434 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5