4-[6-(methoxymethyl)pyridine-2-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 625804
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: N1(C(=O)c2nc(COC)ccc2)CC(O)COCC1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C13H18N2O4/c1-18-8-10-3-2-4-12(14-10)13(17)15-5-6-19-9-11(16)7-15/h2-4,11,16H,5-9H2,1H3
• InChIKey: SPFFLWQTNMNBTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(methoxymethyl)pyridine-2-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[6-(methoxymethyl)pyridine-2-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4521714
• LogD (pH = 7.4): -0.45217073
• Log P: -0.45217064
• 摩尔折射率: 68.4828 cm^3
• 极化性: 26.49972 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.9
• LOG S: -0.83
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3