N-(2-hydroxyethyl)-2-(1H-imidazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 461201
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1ccccc1c1[nH]ccn1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H19N3O2S/c1-13-6-7-14(24-13)12-21(10-11-22)18(23)16-5-3-2-4-15(16)17-19-8-9-20-17/h2-9,22H,10-12H2,1H3,(H,19,20)
• InChIKey: GVMYVFACYDDOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(1H-imidazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(1H-imidazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: N-(2-hydroxyethyl)-2-(1H-imidazol-2-yl)-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.353842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2051437
• LogD (pH = 7.4): 2.751721
• Log P: 2.7706518
• 摩尔折射率: 105.8373 cm^3
• 极化性: 36.394405 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.52
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6