N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-(thiophen-2-yl)butanamide

• ChemBase编号: 860093
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: N(C(=O)CCCc1sccc1)(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)CCCc1cccs1)C)C
• InChI: InChI=1S/C18H24N2OS/c1-14-9-10-19-16(12-14)13-15(2)20(3)18(21)8-4-6-17-7-5-11-22-17/h5,7,9-12,15H,4,6,8,13H2,1-3H3
• InChIKey: NQGFSOOHVBCXPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-(thiophen-2-yl)butanamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-4-(2-thienyl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6114423
• LogD (pH = 7.4): 3.8055055
• Log P: 3.8087041
• 摩尔折射率: 91.32 cm^3
• 极化性: 35.374405 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.54
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7