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

• ChemBase编号: 395273
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N(Cc1ccsc1)CC1CCCO1)C)C(=O)C
• InChI: InChI=1S/C19H24N2O3S/c1-12-17(13(2)20-18(12)14(3)22)19(23)21(9-15-6-8-25-11-15)10-16-5-4-7-24-16/h6,8,11,16,20H,4-5,7,9-10H2,1-3H3
• InChIKey: DAQMHCJKFJBRDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4652576
• LogD (pH = 7.4): 2.4652545
• Log P: 2.465258
• 摩尔折射率: 100.1329 cm^3
• 极化性: 37.425117 Å^3
• 极化表面积: 62.4 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.26
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6