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

• ChemBase编号: 777017
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1sc(cc1)C)CCO)C
• Canonical SMILES: OCCN(C(=O)C(n1ccnc1C(C)C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C17H25N3O2S/c1-12(2)16-18-7-8-20(16)14(4)17(22)19(9-10-21)11-15-6-5-13(3)23-15/h5-8,12,14,21H,9-11H2,1-4H3
• InChIKey: NJQWHNNFHPSHRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.774623
• LogD (pH = 7.4): 2.592699
• Log P: 2.7253091
• 摩尔折射率: 92.5968 cm^3
• 极化性: 35.487423 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.11
• LOG S: -3.45
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7