2-ethyl-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 506420
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: C(=O)(N1C(C=CC1)CC)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C18H25N3O/c1-3-15-8-7-13-21(15)18(22)19-16-9-6-10-17(14(16)2)20-11-4-5-12-20/h6-10,15H,3-5,11-13H2,1-2H3,(H,19,22)
• InChIKey: WNBZDDYVZMEACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-2,5-dihydropyrrole-1-carboxamide
• 别名: 2-ethyl-N-(2-methyl-3-pyrrolidin-1-ylphenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.41665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5920532
• LogD (pH = 7.4): 3.646079
• Log P: 3.6468136
• 摩尔折射率: 93.6943 cm^3
• 极化性: 34.12366 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3