2-(3-chloro-4-hydroxyphenyl)-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 492660
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: C(=O)(N(C/C=C/c1ccccc1)CCO)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: OCCN(C(=O)Cc1ccc(c(c1)Cl)O)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H20ClNO3/c20-17-13-16(8-9-18(17)23)14-19(24)21(11-12-22)10-4-7-15-5-2-1-3-6-15/h1-9,13,22-23H,10-12,14H2/b7-4+
• InChIKey: ZPYSODSTGFDCEB-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1945822
• LogD (pH = 7.4): 3.0854743
• Log P: 3.1961699
• 摩尔折射率: 96.9904 cm^3
• 极化性: 36.958427 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.79
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7