1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 433306
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CC(O)COCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C16H21NO5/c1-21-14-4-2-12(3-5-14)15(19)6-7-16(20)17-8-9-22-11-13(18)10-17/h2-5,13,18H,6-11H2,1H3
• InChIKey: UDWFRPBJRKLHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.042048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.010341129
• LogD (pH = 7.4): -0.01034116
• Log P: -0.01034106
• 摩尔折射率: 80.4699 cm^3
• 极化性: 31.311945 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.9
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5