5-tert-butyl-4-[(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 495712
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)Cn1c(=O)c(ccc1)OC
• Canonical SMILES: COc1cccn(c1=O)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C16H20N2O4/c1-16(2,3)13-10(8-12(22-13)14(17)19)9-18-7-5-6-11(21-4)15(18)20/h5-8H,9H2,1-4H3,(H2,17,19)
• InChIKey: KDPYBYAOHJNNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-[(3-methoxy-2-oxopyridin-1-yl)methyl]furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(3-methoxy-2-oxopyridin-1(2H)-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.725565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2069584
• LogD (pH = 7.4): 1.2069587
• Log P: 1.2069584
• 摩尔折射率: 84.2859 cm^3
• 极化性: 30.944435 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.26
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5