N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 457522
• 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)Nc1ccc(CCC(=O)NC2CC2)cc1
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1ccc(cc1)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H25N3O2/c1-2-17-4-3-13-22(17)19(24)21-16-8-5-14(6-9-16)7-12-18(23)20-15-10-11-15/h3-6,8-9,15,17H,2,7,10-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: OFLGLUDQGWLEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-2-ethyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-{4-[3-(cyclopropylamino)-3-oxopropyl]phenyl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.327249
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5841658
• LogD (pH = 7.4): 2.5841653
• Log P: 2.5841658
• 摩尔折射率: 96.5222 cm^3
• 极化性: 36.106636 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.79
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6