2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)amino}-1-(4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 358434
• 分子式: C17H16ClNO4
• 平均质量: 333.76624
• 单一同位素质量: 333.07678568
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: CN(Cc1cc2OCOc2cc1Cl)CC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C17H16ClNO4/c1-19(9-15(21)11-2-4-13(20)5-3-11)8-12-6-16-17(7-14(12)18)23-10-22-16/h2-7,20H,8-10H2,1H3
• InChIKey: RARAOXVAFIHMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)amino}-1-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)amino}-1-(4-hydroxyphenyl)ethanone
• 别名: 2-[[(6-chloro-1,3-benzodioxol-5-yl)methyl](methyl)amino]-1-(4-hydroxyphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 7.7340484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7832208
• LogD (pH = 7.4): 2.900091
• Log P: 3.0705779
• 摩尔折射率: 87.055 cm^3
• 极化性: 33.825344 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.07
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5