N-[(4-hydroxyazepan-4-yl)methyl]-2-methyl-1-benzofuran-7-carboxamide

• ChemBase编号: 426765
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12c(C(=O)NCC3(CCNCCC3)O)cccc2cc(o1)C
• Canonical SMILES: Cc1oc2c(c1)cccc2C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C17H22N2O3/c1-12-10-13-4-2-5-14(15(13)22-12)16(20)19-11-17(21)6-3-8-18-9-7-17/h2,4-5,10,18,21H,3,6-9,11H2,1H3,(H,19,20)
• InChIKey: BPYSHBUAWOKYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-2-methyl-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-2-methyl-1-benzofuran-7-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2-methyl-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.317421
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.4059098
• LogD (pH = 7.4): -1.5569458
• Log P: 0.80103445
• 摩尔折射率: 85.0068 cm^3
• 极化性: 33.61188 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: 1.42
• LOG S: -2.62
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3