4-hydroxy-4-(hydroxymethyl)-N-(2-phenyl-1-benzofuran-5-yl)azepane-1-carboxamide

• ChemBase编号: 736414
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1cc2cc(oc2cc1)c1ccccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1ccc2c(c1)cc(o2)c1ccccc1
• InChI: InChI=1S/C22H24N2O4/c25-15-22(27)9-4-11-24(12-10-22)21(26)23-18-7-8-19-17(13-18)14-20(28-19)16-5-2-1-3-6-16/h1-3,5-8,13-14,25,27H,4,9-12,15H2,(H,23,26)
• InChIKey: PLZQWZCTCNTOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(hydroxymethyl)-N-(2-phenyl-1-benzofuran-5-yl)azepane-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(hydroxymethyl)-N-(2-phenyl-1-benzofuran-5-yl)azepane-1-carboxamide
• 别名: 4-hydroxy-4-(hydroxymethyl)-N-(2-phenyl-1-benzofuran-5-yl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.074783
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1202016
• LogD (pH = 7.4): 2.1202006
• Log P: 2.1202016
• 摩尔折射率: 107.7967 cm^3
• 极化性: 43.23941 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.95
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 3