2-chloro-5-acetamido-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide

• ChemBase编号: 841266
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(C(=O)N(CCC(c2ccccc2)O)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(CCC(c1ccccc1)O)C)Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-13(23)21-15-8-9-17(20)16(12-15)19(25)22(2)11-10-18(24)14-6-4-3-5-7-14/h3-9,12,18,24H,10-11H2,1-2H3,(H,21,23)
• InChIKey: NXJKSEQUVMDTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide
• 别名: 5-(acetylamino)-2-chloro-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.873157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.267091
• LogD (pH = 7.4): 2.267091
• Log P: 2.2670913
• 摩尔折射率: 100.0381 cm^3
• 极化性: 37.511314 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6