(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 786608
• 分子式: C16H25NO4
• 平均质量: 295.374
• 单一同位素质量: 295.17835829
• SMILES: N1(CC(COCC1)CO)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCOCC(C1)CO
• InChI: InChI=1S/C16H25NO4/c1-19-12-15-7-13(3-4-16(15)20-2)8-17-5-6-21-11-14(9-17)10-18/h3-4,7,14,18H,5-6,8-12H2,1-2H3
• InChIKey: MZEJDMIWBGBYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: {4-[4-methoxy-3-(methoxymethyl)benzyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4339969
• LogD (pH = 7.4): 0.28011328
• Log P: 0.77793145
• 摩尔折射率: 82.5552 cm^3
• 极化性: 32.2156 Å^3
• 极化表面积: 51.16 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: 1
• Log P: 1.16
• LOG S: -1.34
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6