N-[2-(2-ethoxyethoxy)phenyl]-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 553244
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N1C(C=CC1)C(C)C)Nc1c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1NC(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C18H26N2O3/c1-4-22-12-13-23-17-10-6-5-8-15(17)19-18(21)20-11-7-9-16(20)14(2)3/h5-10,14,16H,4,11-13H2,1-3H3,(H,19,21)
• InChIKey: JEDKOUCNHPGBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyethoxy)phenyl]-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyethoxy)phenyl]-2-isopropyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-[2-(2-ethoxyethoxy)phenyl]-2-isopropyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.81834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1366847
• LogD (pH = 7.4): 3.1366692
• Log P: 3.136685
• 摩尔折射率: 93.4104 cm^3
• 极化性: 35.15732 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.63
• LOG S: -3.77
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7