N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 374160
• 分子式: C20H20ClNO3
• 平均质量: 357.8307
• 单一同位素质量: 357.11317119
• SMILES: C(#Cc1cc(C(=O)NCC(c2c(Cl)cccc2)O)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCC(c1ccccc1Cl)O
• InChI: InChI=1S/C20H20ClNO3/c1-20(2,25)11-10-14-6-5-7-15(12-14)19(24)22-13-18(23)16-8-3-4-9-17(16)21/h3-9,12,18,23,25H,13H2,1-2H3,(H,22,24)
• InChIKey: BDDMKSVLSHEPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.6

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.463873
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1493907
• LogD (pH = 7.4): 3.1493905
• Log P: 3.149391
• 摩尔折射率: 96.9178 cm^3
• 极化性: 37.645554 Å^3
• 极化表面积: 69.56 Å^2