2-(3-chloro-4-hydroxyphenyl)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 742425
• 分子式: C17H20ClNO3S
• 平均质量: 353.8636
• 单一同位素质量: 353.08524219
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCCO)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: OCCCN(C(=O)Cc1ccc(c(c1)Cl)O)Cc1ccc(s1)C
• InChI: InChI=1S/C17H20ClNO3S/c1-12-3-5-14(23-12)11-19(7-2-8-20)17(22)10-13-4-6-16(21)15(18)9-13/h3-6,9,20-21H,2,7-8,10-11H2,1H3
• InChIKey: VXAMXYQVWRPXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]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): 3.2033684
• LogD (pH = 7.4): 3.0942607
• Log P: 3.204956
• 摩尔折射率: 93.4834 cm^3
• 极化性: 35.740696 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: 2.79
• LOG S: -3.58
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7