N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 361530
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: s1c(C(=O)NCCCn2c(=O)cccc2C)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N2O3S/c1-13-5-2-7-17(21)20(13)11-4-10-19-18(22)16-9-8-15(24-16)14-6-3-12-23-14/h2,5,7-9,14H,3-4,6,10-12H2,1H3,(H,19,22)
• InChIKey: TWBNHRXPYXNUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.888862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7652696
• LogD (pH = 7.4): 1.7652696
• Log P: 1.7652698
• 摩尔折射率: 97.1429 cm^3
• 极化性: 35.76051 Å^3
• 极化表面积: 58.64 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: 1.33
• LOG S: -2.86
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6