{4-[(2-methoxynaphthalen-1-yl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 858989
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C18H23NO3/c1-21-18-7-6-15-4-2-3-5-16(15)17(18)11-19-8-9-22-13-14(10-19)12-20/h2-7,14,20H,8-13H2,1H3
• InChIKey: NHVZBTIUGGKGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-methoxynaphthalen-1-yl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(2-methoxynaphthalen-1-yl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[(2-methoxy-1-naphthyl)methyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8452963
• LogD (pH = 7.4): 0.9251517
• Log P: 1.8916315
• 摩尔折射率: 87.4383 cm^3
• 极化性: 35.365818 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.65
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4