N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 555064
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)NC(C2CC2)c2nccc(c2)C)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C17H20N2O2S/c1-11-7-8-18-14(9-11)16(12-3-4-12)19-17(20)15-6-5-13(22-15)10-21-2/h5-9,12,16H,3-4,10H2,1-2H3,(H,19,20)
• InChIKey: XPLBDSYZZGLLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.861913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9870267
• LogD (pH = 7.4): 3.0618377
• Log P: 3.0628872
• 摩尔折射率: 86.9362 cm^3
• 极化性: 33.307777 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.21
• LOG S: -2.1
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6