N-[(4-hydroxyazepan-4-yl)methyl]-5-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 340770
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C17H22N2O3/c1-12-3-4-14-13(9-12)10-15(22-14)16(20)19-11-17(21)5-2-7-18-8-6-17/h3-4,9-10,18,21H,2,5-8,11H2,1H3,(H,19,20)
• InChIKey: NQYLDCZNOSDPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-5-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-5-methyl-1-benzofuran-2-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-5-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.123689
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1720486
• LogD (pH = 7.4): -1.3230841
• Log P: 1.0348957
• 摩尔折射率: 84.7758 cm^3
• 极化性: 33.615723 Å^3
• 极化表面积: 74.5 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: 1.82
• LOG S: -2.96
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3