4-(hydroxymethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}azepan-4-ol

• ChemBase编号: 505914
• 分子式: C17H27NO4
• 平均质量: 309.40058
• 单一同位素质量: 309.19400835
• SMILES: c1(c(ccc(c1)CN1CCC(O)(CO)CCC1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C17H27NO4/c1-21-12-15-10-14(4-5-16(15)22-2)11-18-8-3-6-17(20,13-19)7-9-18/h4-5,10,19-20H,3,6-9,11-13H2,1-2H3
• InChIKey: RWQPATWNUAEVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[4-methoxy-3-(methoxymethyl)benzyl]azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.8364315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1134677
• LogD (pH = 7.4): -0.35164472
• Log P: 0.701837
• 摩尔折射率: 87.1818 cm^3
• 极化性: 33.98295 Å^3
• 极化表面积: 62.16 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: 0.25
• LOG S: -0.66
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6