N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]thiophene-2-carboxamide

• ChemBase编号: 732146
• 分子式: C15H18N2OS
• 平均质量: 274.38122
• 单一同位素质量: 274.11398421
• SMILES: C(=O)(N(C(Cc1ncccc1C)C)C)c1sccc1
• Canonical SMILES: CC(N(C(=O)c1cccs1)C)Cc1ncccc1C
• InChI: InChI=1S/C15H18N2OS/c1-11-6-4-8-16-13(11)10-12(2)17(3)15(18)14-7-5-9-19-14/h4-9,12H,10H2,1-3H3
• InChIKey: OLQFSKSZIWQRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]thiophene-2-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8101816
• LogD (pH = 7.4): 2.937487
• Log P: 2.9394014
• 摩尔折射率: 77.9126 cm^3
• 极化性: 29.653059 Å^3
• 极化表面积: 33.2 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: 2.26
• LOG S: -1.83
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4