3-(3,4-dimethoxyphenyl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one

• ChemBase编号: 409040
• 分子式: C18H27NO5
• 平均质量: 337.41068
• 单一同位素质量: 337.18892297
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)CCC(O)(CO)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C18H27NO5/c1-23-15-6-4-14(12-16(15)24-2)5-7-17(21)19-10-3-8-18(22,13-20)9-11-19/h4,6,12,20,22H,3,5,7-11,13H2,1-2H3
• InChIKey: OZJMXVQTTJODPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• 别名: 1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(hydroxymethyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.835817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4497185
• LogD (pH = 7.4): 0.44971856
• Log P: 0.4497187
• 摩尔折射率: 91.0594 cm^3
• 极化性: 35.52582 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.26
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6