2-hydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 600441
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(C(=O)N(Cc2oc(cc2)C)C)cc(n2cccc2)ccc1O
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1cc(ccc1O)n1cccc1)C
• InChI: InChI=1S/C18H18N2O3/c1-13-5-7-15(23-13)12-19(2)18(22)16-11-14(6-8-17(16)21)20-9-3-4-10-20/h3-11,21H,12H2,1-2H3
• InChIKey: MAFRAFVQUHBFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(pyrrol-1-yl)benzamide
• 别名: 2-hydroxy-N-methyl-N-[(5-methyl-2-furyl)methyl]-5-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.255105
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5633967
• LogD (pH = 7.4): 3.5574882
• Log P: 3.5634727
• 摩尔折射率: 98.8163 cm^3
• 极化性: 33.64627 Å^3
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.19
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 4