1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 662671
• 分子式: C16H23Cl2NO4
• 平均质量: 364.26412
• 单一同位素质量: 363.10041358
• SMILES: c1(c(c(c(cc1Cl)OC)OC)Cl)CN1CCC(O)(CO)CCC1
• Canonical SMILES: COc1cc(Cl)c(c(c1OC)Cl)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C16H23Cl2NO4/c1-22-13-8-12(17)11(14(18)15(13)23-2)9-19-6-3-4-16(21,10-20)5-7-19/h8,20-21H,3-7,9-10H2,1-2H3
• InChIKey: KGXIICNJESWNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(2,6-dichloro-3,4-dimethoxybenzyl)-4-(hydroxymethyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.83643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53844774
• LogD (pH = 7.4): 1.7749748
• Log P: 1.8764783
• 摩尔折射率: 91.6875 cm^3
• 极化性: 35.97937 Å^3
• 极化表面积: 62.16 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: 2
• Log P: 2.04
• LOG S: -2.59
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5