5-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 516637
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O2/c1-11-17(12(2)20-18(11)13(3)22)19(23)21(4)16-9-14-7-5-6-8-15(14)10-16/h5-8,16,20H,9-10H2,1-4H3
• InChIKey: HKPBMKUSFHUDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.470188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6545434
• LogD (pH = 7.4): 2.6545403
• Log P: 2.6545436
• 摩尔折射率: 92.5072 cm^3
• 极化性: 34.36699 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.68
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3