{4-[(5-ethylpyridin-2-yl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 751736
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: N1(CC(COCC1)CO)Cc1ncc(cc1)CC
• Canonical SMILES: OCC1COCCN(C1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C14H22N2O2/c1-2-12-3-4-14(15-7-12)9-16-5-6-18-11-13(8-16)10-17/h3-4,7,13,17H,2,5-6,8-11H2,1H3
• InChIKey: SHPMAPKJVHXVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(5-ethylpyridin-2-yl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(5-ethylpyridin-2-yl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[(5-ethylpyridin-2-yl)methyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.3585615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58928657
• LogD (pH = 7.4): 0.74670285
• Log P: 0.88161546
• 摩尔折射率: 71.488 cm^3
• 极化性: 28.030758 Å^3
• 极化表面积: 45.59 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: 1.01
• LOG S: 0.42
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4