1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 518556
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: c12c(c(co1)CC(=O)N1CC(COCC1)CO)c(cc(c2C)C)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C19H25NO4/c1-12-6-13(2)18-16(11-24-19(18)14(12)3)7-17(22)20-4-5-23-10-15(8-20)9-21/h6,11,15,21H,4-5,7-10H2,1-3H3
• InChIKey: ISNUKAOUQJVNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: {4-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0959744
• LogD (pH = 7.4): 2.0959747
• Log P: 2.0959747
• 摩尔折射率: 92.8701 cm^3
• 极化性: 36.51393 Å^3
• 极化表面积: 62.91 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: 1
• Log P: 2.44
• LOG S: -3.7
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3