N-[(3-methylphenyl)methyl]-N-(propan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 418999
• 分子式: C16H19NOS
• 平均质量: 273.39316
• 单一同位素质量: 273.11873523
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)c1sccc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1cccs1)C(C)C
• InChI: InChI=1S/C16H19NOS/c1-12(2)17(16(18)15-8-5-9-19-15)11-14-7-4-6-13(3)10-14/h4-10,12H,11H2,1-3H3
• InChIKey: YPMYXOJKVXZMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-N-(propan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
• 别名: N-isopropyl-N-(3-methylbenzyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.195397
• LogD (pH = 7.4): 4.195397
• Log P: 4.195397
• 摩尔折射率: 80.6409 cm^3
• 极化性: 30.548286 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.53
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4