N-(propan-2-yl)-1-[(1s,4s)-4-(5-methyl-3-phenyl-1,2-oxazole-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 716175
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(C(=O)N[C@@H]2CC[C@H](n3nnc(c3)C(=O)NC(C)C)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C23H28N6O3/c1-14(2)24-22(30)19-13-29(28-26-19)18-11-9-17(10-12-18)25-23(31)20-15(3)32-27-21(20)16-7-5-4-6-8-16/h4-8,13-14,17-18H,9-12H2,1-3H3,(H,24,30)(H,25,31)/t17-,18+
• InChIKey: ACMNCUJJDGPOHP-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-(5-methyl-3-phenyl-1,2-oxazole-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-(5-methyl-3-phenyl-1,2-oxazole-4-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(cis-4-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.84013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.829652
• LogD (pH = 7.4): 2.8296394
• Log P: 2.8296533
• 摩尔折射率: 131.9003 cm^3
• 极化性: 46.019188 Å^3
• 极化表面积: 114.94 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: 7
• 质子供体: 2
• Log P: 2.88
• LOG S: -6.44
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 5