N-(1-benzofuran-5-yl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

• ChemBase编号: 489206
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1cc2c(occ2)cc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1ccc2c(c1)cco2
• InChI: InChI=1S/C16H20N2O4/c19-11-16(21)5-1-7-18(8-6-16)15(20)17-13-2-3-14-12(10-13)4-9-22-14/h2-4,9-10,19,21H,1,5-8,11H2,(H,17,20)
• InChIKey: QAEIXNVBRUCQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzofuran-5-yl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• IUPAC传统名: N-(1-benzofuran-5-yl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• 别名: N-1-benzofuran-5-yl-4-hydroxy-4-(hydroxymethyl)-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.075799
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5529751
• LogD (pH = 7.4): 0.5529743
• Log P: 0.5529751
• 摩尔折射率: 82.783 cm^3
• 极化性: 32.286354 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.4
• LOG S: -1.76
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 2