2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethan-1-one

• ChemBase编号: 404824
• 分子式: C16H21NO6
• 平均质量: 323.34104
• 单一同位素质量: 323.1368874
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H21NO6/c18-10-16(20)4-1-6-17(7-5-16)15(19)9-21-12-2-3-13-14(8-12)23-11-22-13/h2-3,8,18,20H,1,4-7,9-11H2
• InChIKey: JRHJQBJFQDKSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
• 别名: 1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.835044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3737102
• LogD (pH = 7.4): -0.37371036
• Log P: -0.3737102
• 摩尔折射率: 80.5391 cm^3
• 极化性: 31.859306 Å^3

Provided by Chembridge

• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -1.51