2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 646708
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(O)COCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C15H22N2O4/c1-3-13-14(5-4-11(2)16-13)21-10-15(19)17-6-7-20-9-12(18)8-17/h4-5,12,18H,3,6-10H2,1-2H3
• InChIKey: IGLATOIHOCEMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 4-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7842144
• LogD (pH = 7.4): -0.18664262
• Log P: -0.16926426
• 摩尔折射率: 76.9114 cm^3
• 极化性: 30.20676 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.79
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4