5-acetyl-N-(furan-2-ylmethyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 785396
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1ccco1
• InChI: InChI=1S/C14H16N2O3/c1-8-12(9(2)16-13(8)10(3)17)14(18)15-7-11-5-4-6-19-11/h4-6,16H,7H2,1-3H3,(H,15,18)
• InChIKey: NGWNDSIKOXWAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(furan-2-ylmethyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(furan-2-ylmethyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-(2-furylmethyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.505591
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1027969
• LogD (pH = 7.4): 1.1027675
• Log P: 1.1027974
• 摩尔折射率: 72.2666 cm^3
• 极化性: 26.473392 Å^3
• 极化表面积: 75.1 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -3.9
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 4