5-acetyl-N-(2-methoxyethyl)-2,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 760563
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1sccc1C
• InChI: InChI=1S/C18H24N2O3S/c1-11-6-9-24-15(11)10-20(7-8-23-5)18(22)16-12(2)17(14(4)21)19-13(16)3/h6,9,19H,7-8,10H2,1-5H3
• InChIKey: RUMMZLQAOYLYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(2-methoxyethyl)-2,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(2-methoxyethyl)-2,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-(2-methoxyethyl)-2,4-dimethyl-N-[(3-methyl-2-thienyl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.455977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.645554
• LogD (pH = 7.4): 2.6455507
• Log P: 2.645554
• 摩尔折射率: 97.747 cm^3
• 极化性: 36.230495 Å^3
• 极化表面积: 62.4 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: 2.73
• LOG S: -4.07
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7