N-(furan-2-ylmethyl)-2-hydroxy-N-(1-hydroxybutan-2-yl)-5-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 756406
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)N(Cc2occc2)C(CO)CC)cc(n2cccc2)ccc1O
• Canonical SMILES: CCC(N(C(=O)c1cc(ccc1O)n1cccc1)Cc1ccco1)CO
• InChI: InChI=1S/C20H22N2O4/c1-2-15(14-23)22(13-17-6-5-11-26-17)20(25)18-12-16(7-8-19(18)24)21-9-3-4-10-21/h3-12,15,23-24H,2,13-14H2,1H3
• InChIKey: XWRYKBMTLKZBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-hydroxy-N-(1-hydroxybutan-2-yl)-5-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-hydroxy-N-(1-hydroxybutan-2-yl)-5-(pyrrol-1-yl)benzamide
• 别名: N-(2-furylmethyl)-2-hydroxy-N-[1-(hydroxymethyl)propyl]-5-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.247578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6128294
• LogD (pH = 7.4): 3.6068184
• Log P: 3.6129067
• 摩尔折射率: 108.9017 cm^3
• 极化性: 38.02934 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.06
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7