2-(3-chloro-4-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 411174
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: C(=O)(N(Cc1cnccc1)C(CO)CC)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: CCC(N(C(=O)Cc1ccc(c(c1)Cl)O)Cc1cccnc1)CO
• InChI: InChI=1S/C18H21ClN2O3/c1-2-15(12-22)21(11-14-4-3-7-20-10-14)18(24)9-13-5-6-17(23)16(19)8-13/h3-8,10,15,22-23H,2,9,11-12H2,1H3
• InChIKey: YMZHDQDTCBXIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.933584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2338295
• LogD (pH = 7.4): 2.195974
• Log P: 2.3076792
• 摩尔折射率: 93.4577 cm^3
• 极化性: 36.242817 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.33
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7