N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 630629
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1ccc(n1C)c1ccccc1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C22H24N2O3/c1-3-24(15-21(26)17-10-7-11-18(25)14-17)22(27)20-13-12-19(23(20)2)16-8-5-4-6-9-16/h4-14,21,25-26H,3,15H2,1-2H3
• InChIKey: NHVDNDDUDRZJRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-5-phenylpyrrole-2-carboxamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2093475
• LogD (pH = 7.4): 3.2047162
• Log P: 3.2094069
• 摩尔折射率: 106.7811 cm^3
• 极化性: 41.764168 Å^3
• 极化表面积: 65.7 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: 2
• Log P: 1.97
• LOG S: -2.96
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 6