N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 833540
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(s1)C1CCCO1)Cc1nccn1C
• InChI: InChI=1S/C16H21N3O3S/c1-18-7-6-17-15(18)11-19(8-9-20)16(21)14-5-4-13(23-14)12-3-2-10-22-12/h4-7,12,20H,2-3,8-11H2,1H3
• InChIKey: WWBKLIVAOVVJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3220892
• LogD (pH = 7.4): 0.8529852
• Log P: 0.8706439
• 摩尔折射率: 88.4655 cm^3
• 极化性: 33.540905 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.11
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6