1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 378367
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CC(O)COCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C15H21NO4/c1-19-14-4-2-3-12(9-14)5-6-15(18)16-7-8-20-11-13(17)10-16/h2-4,9,13,17H,5-8,10-11H2,1H3
• InChIKey: JXWKDULUFJZRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one
• 别名: 4-[3-(3-methoxyphenyl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6894655
• LogD (pH = 7.4): 0.6894655
• Log P: 0.68946564
• 摩尔折射率: 75.0824 cm^3
• 极化性: 29.387917 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.02
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4