N-(3-hydroxypropyl)-2-(2-methylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 478174
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: s1c(ccc1C)CN(C(=O)COc1c(C)cccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)COc1ccccc1C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H23NO3S/c1-14-6-3-4-7-17(14)22-13-18(21)19(10-5-11-20)12-16-9-8-15(2)23-16/h3-4,6-9,20H,5,10-13H2,1-2H3
• InChIKey: FQDWHUVRIAZLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-(2-methylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-(2-methylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N-(3-hydroxypropyl)-2-(2-methylphenoxy)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.835545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1004617
• LogD (pH = 7.4): 3.1004617
• Log P: 3.1004617
• 摩尔折射率: 92.9791 cm^3
• 极化性: 35.658764 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.7
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8