4,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 635896
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)sc(c(c1)C)C
• Canonical SMILES: CC(N(C(=O)c1sc(c(c1)C)C)Cc1nccn1C)C
• InChI: InChI=1S/C15H21N3OS/c1-10(2)18(9-14-16-6-7-17(14)5)15(19)13-8-11(3)12(4)20-13/h6-8,10H,9H2,1-5H3
• InChIKey: XOXMZBLNOPIONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-4,5-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
• 别名: N-isopropyl-4,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4711967
• LogD (pH = 7.4): 3.0019803
• Log P: 3.0196304
• 摩尔折射率: 82.8757 cm^3
• 极化性: 30.892172 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4