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

• ChemBase编号: 426363
• 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)NCC(C)C)C(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C
• InChI: InChI=1S/C22H29N3O6/c1-6-30-22(29)18-8-7-15(31-18)10-24-21(28)17-12-25(14(4)5)11-16(19(17)26)20(27)23-9-13(2)3/h7-8,11-14H,6,9-10H2,1-5H3,(H,23,27)(H,24,28)
• InChIKey: VDWVQJTXDYWKDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0030985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7474443
• LogD (pH = 7.4): 1.7474437
• Log P: 1.7474446
• 摩尔折射率: 115.064 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.26
• LOG S: -6.48
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 6