N-(5-methyl-2-pentanamidophenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 755920
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(Nc1c(NC(=O)CCCC)ccc(c1)C)C1NCC=C1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)C1C=CCN1)C
• InChI: InChI=1S/C17H23N3O2/c1-3-4-7-16(21)19-13-9-8-12(2)11-15(13)20-17(22)14-6-5-10-18-14/h5-6,8-9,11,14,18H,3-4,7,10H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: LVALZKOPFPCGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2-pentanamidophenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-(5-methyl-2-pentanamidophenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-[5-methyl-2-(pentanoylamino)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1370735
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.32410377
• LogD (pH = 7.4): 1.2513083
• Log P: 2.6278586
• 摩尔折射率: 90.8833 cm^3
• 极化性: 33.45613 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.0
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6