2-chloro-5-acetamido-N-(2-hydroxy-2-phenylethyl)benzamide

• ChemBase编号: 684488
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: c1(C(=O)NCC(c2ccccc2)O)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCC(c1ccccc1)O)Cl
• InChI: InChI=1S/C17H17ClN2O3/c1-11(21)20-13-7-8-15(18)14(9-13)17(23)19-10-16(22)12-5-3-2-4-6-12/h2-9,16,22H,10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: CMMSCUNWUGESJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-(2-hydroxy-2-phenylethyl)benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-(2-hydroxy-2-phenylethyl)benzamide
• 别名: 5-(acetylamino)-2-chloro-N-(2-hydroxy-2-phenylethyl)benzamide

理论计算性质

JChem

• 摩尔折射率: 90.276 cm^3
• 极化性: 33.84001 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.158407
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9834553
• LogD (pH = 7.4): 1.9834547
• Log P: 1.9834554

Provided by Chembridge

• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.67