4-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 432940
• 分子式: C19H25NO6
• 平均质量: 363.4049
• 单一同位素质量: 363.16818753
• SMILES: c1(oc2c(c1C)ccc(c2OCC)OCC)C(=O)N1CC(O)COCC1
• Canonical SMILES: CCOc1c(OCC)ccc2c1oc(c2C)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C19H25NO6/c1-4-24-15-7-6-14-12(3)16(26-17(14)18(15)25-5-2)19(22)20-8-9-23-11-13(21)10-20/h6-7,13,21H,4-5,8-11H2,1-3H3
• InChIKey: QCZLDUXTDPTUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(6,7-diethoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4132221
• LogD (pH = 7.4): 1.4132221
• Log P: 1.4132222
• 摩尔折射率: 96.1502 cm^3
• 极化性: 37.854443 Å^3
• 极化表面积: 81.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.21
• 极化表面积: 81.37 Å^2
• 可自由旋转的化学键: 5