5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 836539
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCN(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C27H35N5O4/c1-18(2)9-10-28-25(34)20-16-30(15-19(3)4)17-21(24(20)33)26(35)31-11-13-32(14-12-31)27-29-22-7-5-6-8-23(22)36-27/h5-8,16-19H,9-15H2,1-4H3,(H,28,34)
• InChIKey: UMMRPBFAMPXJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(1,3-benzoxazol-2-yl)-1-piperazinyl]carbonyl}-1-isobutyl-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.302796
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5127556
• LogD (pH = 7.4): 3.5127594
• Log P: 3.5127594
• 摩尔折射率: 138.2476 cm^3
• 极化性: 53.48046 Å^3
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -6.97
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 6