4-acetamido-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 557926
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCCO)c1ccc(NC(=O)C)cc1
• Canonical SMILES: OCCCN(C(=O)c1ccc(cc1)NC(=O)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H22N2O3S/c1-13-4-9-17(24-13)12-20(10-3-11-21)18(23)15-5-7-16(8-6-15)19-14(2)22/h4-9,21H,3,10-12H2,1-2H3,(H,19,22)
• InChIKey: JAIYNTMBFNMTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 4-acetamido-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 4-(acetylamino)-N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.752524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1620216
• LogD (pH = 7.4): 2.1620214
• Log P: 2.1620216
• 摩尔折射率: 97.5093 cm^3
• 极化性: 36.052605 Å^3
• 极化表面积: 69.64 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: 2.27
• LOG S: -3.66
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7