6-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 415434
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: C1(CN(CCc2cc(c(cc2)OC)OC)C)(O)CNCCOC1
• Canonical SMILES: COc1cc(CCN(CC2(O)CNCCOC2)C)ccc1OC
• InChI: InChI=1S/C17H28N2O4/c1-19(12-17(20)11-18-7-9-23-13-17)8-6-14-4-5-15(21-2)16(10-14)22-3/h4-5,10,18,20H,6-9,11-13H2,1-3H3
• InChIKey: YZXWQIMZXBNZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-{[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.293779
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2770977
• LogD (pH = 7.4): -1.649997
• Log P: 0.59849113
• 摩尔折射率: 89.9331 cm^3
• 极化性: 35.500874 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -0.28
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 7