1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 737899
• 分子式: C18H28ClNO4
• 平均质量: 357.87222
• 单一同位素质量: 357.17068606
• SMILES: c1(c(c(cc(c1)Cl)OC)OCCC)CN1CCC(O)(CO)CCC1
• Canonical SMILES: CCCOc1c(CN2CCCC(CC2)(O)CO)cc(cc1OC)Cl
• InChI: InChI=1S/C18H28ClNO4/c1-3-9-24-17-14(10-15(19)11-16(17)23-2)12-20-7-4-5-18(22,13-21)6-8-20/h10-11,21-22H,3-9,12-13H2,1-2H3
• InChIKey: FEAHAKXPGKLPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(5-chloro-3-methoxy-2-propoxybenzyl)-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): 0.30272022
• LogD (pH = 7.4): 1.8738955
• Log P: 2.1517642
• 摩尔折射率: 96.1553 cm^3
• 极化性: 37.697624 Å^3
• 极化表面积: 62.16 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: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.78
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7