ethyl 5-({[5-(tert-butylcarbamoyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridin-3-yl]formamido}methyl)furan-2-carboxylate

• ChemBase编号: 492618
• 分子式: C22H29N3O6
• 平均质量: 431.48216
• 单一同位素质量: 431.20563566
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1oc(C(=O)OCC)cc1)C(=O)NC(C)(C)C
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C
• InChI: InChI=1S/C22H29N3O6/c1-7-30-21(29)17-9-8-14(31-17)10-23-19(27)15-11-25(13(2)3)12-16(18(15)26)20(28)24-22(4,5)6/h8-9,11-13H,7,10H2,1-6H3,(H,23,27)(H,24,28)
• InChIKey: SQOJEWHZEMVFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[5-(tert-butylcarbamoyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridin-3-yl]formamido}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[5-(tert-butylcarbamoyl)-1-isopropyl-4-oxopyridin-3-yl]formamido}methyl)furan-2-carboxylate
• 别名: ethyl 5-{[({5-[(tert-butylamino)carbonyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 12.998956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5571008
• LogD (pH = 7.4): 1.5571002
• Log P: 1.5571011
• 摩尔折射率: 115.1254 cm^3
• 极化性: 43.582157 Å^3
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -6.47
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 6