N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 453755
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCOC)c1[nH]ccc1
• Canonical SMILES: COCCN(C(=O)c1ccc[nH]1)Cc1sccc1C
• InChI: InChI=1S/C14H18N2O2S/c1-11-5-9-19-13(11)10-16(7-8-18-2)14(17)12-4-3-6-15-12/h3-6,9,15H,7-8,10H2,1-2H3
• InChIKey: YNHXYWZCJYLMOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3749237
• LogD (pH = 7.4): 2.3749237
• Log P: 2.374924
• 摩尔折射率: 77.1533 cm^3
• 极化性: 28.952297 Å^3
• 极化表面积: 45.33 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: 2.07
• LOG S: -3.0
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6