6-hydroxy-N-(2-methyl-1-benzofuran-5-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 629675
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C15H18N2O4/c1-10-6-11-7-12(2-3-14(11)21-10)16-15(19)17-4-5-20-9-13(18)8-17/h2-3,6-7,13,18H,4-5,8-9H2,1H3,(H,16,19)
• InChIKey: LBEXJFVOLLUQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-(2-methyl-1-benzofuran-5-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-(2-methyl-1-benzofuran-5-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-(2-methyl-1-benzofuran-5-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.083849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8346121
• LogD (pH = 7.4): 0.83461124
• Log P: 0.83461213
• 摩尔折射率: 78.4189 cm^3
• 极化性: 30.443653 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.86
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 1