3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 417984
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C15H19NO5/c1-9-13(14-11(18)3-2-4-12(14)21-9)15(19)16-5-6-20-8-10(17)7-16/h10,17H,2-8H2,1H3
• InChIKey: SPHDLVOEPIAHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.03919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16581784
• LogD (pH = 7.4): -0.16581789
• Log P: -0.1658178
• 摩尔折射率: 75.9301 cm^3
• 极化性: 28.398376 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -0.78
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 1