N-(3-cyclopentaneamidophenyl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 338204
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1C(C=CC1)CC)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-2-17-11-6-12-22(17)19(24)21-16-10-5-9-15(13-16)20-18(23)14-7-3-4-8-14/h5-6,9-11,13-14,17H,2-4,7-8,12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: UAHIAWXJIBGSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentaneamidophenyl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-(3-cyclopentaneamidophenyl)-2-ethyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-{3-[(cyclopentylcarbonyl)amino]phenyl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.983293
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5261948
• LogD (pH = 7.4): 3.5261939
• Log P: 3.5261948
• 摩尔折射率: 98.1477 cm^3
• 极化性: 36.096123 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4