4-[(3,5-dimethoxyphenyl)methyl]-1,4-oxazepan-5-one

• ChemBase编号: 491841
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: N1(C(=O)CCOCC1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCOCCC1=O
• InChI: InChI=1S/C14H19NO4/c1-17-12-7-11(8-13(9-12)18-2)10-15-4-6-19-5-3-14(15)16/h7-9H,3-6,10H2,1-2H3
• InChIKey: HUXKLRKXJCLCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-1,4-oxazepan-5-one
• IUPAC传统名: 4-[(3,5-dimethoxyphenyl)methyl]-1,4-oxazepan-5-one
• 别名: 4-(3,5-dimethoxybenzyl)-1,4-oxazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71756065
• LogD (pH = 7.4): 0.71756065
• Log P: 0.71756065
• 摩尔折射率: 70.9821 cm^3
• 极化性: 27.605333 Å^3
• 极化表面积: 48.0 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: 0
• Log P: 0.83
• LOG S: -1.84
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4