5-(methoxymethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]thiophene-2-carboxamide

• ChemBase编号: 371861
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: C(=O)(c1sc(cc1)COC)N(C(c1cnccc1)CC)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N(C(c1cccnc1)CC)C
• InChI: InChI=1S/C16H20N2O2S/c1-4-14(12-6-5-9-17-10-12)18(2)16(19)15-8-7-13(21-15)11-20-3/h5-10,14H,4,11H2,1-3H3
• InChIKey: QIMUYGCQFLLSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-(1-pyridin-3-ylpropyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5696285
• LogD (pH = 7.4): 2.6372807
• Log P: 2.638234
• 摩尔折射率: 84.5694 cm^3
• 极化性: 32.26864 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.53
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6