2-(3-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-2-hydroxy-N-methylacetamide

• ChemBase编号: 525639
• 分子式: C18H18ClNO2
• 平均质量: 315.79402
• 单一同位素质量: 315.1026065
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)C)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N(C1Cc2c(C1)cccc2)C)O
• InChI: InChI=1S/C18H18ClNO2/c1-20(16-10-12-5-2-3-6-13(12)11-16)18(22)17(21)14-7-4-8-15(19)9-14/h2-9,16-17,21H,10-11H2,1H3
• InChIKey: NCLLRHGQIGWHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-2-hydroxy-N-methylacetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-2-hydroxy-N-methylacetamide
• 别名: 2-(3-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-2-hydroxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.368377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2530797
• LogD (pH = 7.4): 3.2530751
• Log P: 3.2530797
• 摩尔折射率: 87.4716 cm^3
• 极化性: 33.922012 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.29
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3