1-ethyl-2,5-dimethyl-N-(1-pentanoylazepan-3-yl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 710533
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)NC1CN(C(=O)CCCC)CCCC1
• Canonical SMILES: CCCCC(=O)N1CCCCC(C1)NC(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C20H33N3O2/c1-5-7-11-19(24)22-12-9-8-10-17(14-22)21-20(25)18-13-15(3)23(6-2)16(18)4/h13,17H,5-12,14H2,1-4H3,(H,21,25)
• InChIKey: HOOJTJHLPOIPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2,5-dimethyl-N-(1-pentanoylazepan-3-yl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-ethyl-2,5-dimethyl-N-(1-pentanoylazepan-3-yl)pyrrole-3-carboxamide
• 别名: 1-ethyl-2,5-dimethyl-N-(1-pentanoylazepan-3-yl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.376117
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8523974
• LogD (pH = 7.4): 2.8523982
• Log P: 2.8523982
• 摩尔折射率: 102.668 cm^3
• 极化性: 38.73897 Å^3
• 极化表面积: 54.34 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: 1
• Log P: 3.34
• LOG S: -4.59
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6