N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 431378
• 分子式: C22H26N6O4
• 平均质量: 438.47964
• 单一同位素质量: 438.20155334
• SMILES: c1(C(=O)N2CC(n3nnc(c3)C(=O)NCCOC)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H26N6O4/c1-15-19(20(25-32-15)16-7-4-3-5-8-16)22(30)27-11-6-9-17(13-27)28-14-18(24-26-28)21(29)23-10-12-31-2/h3-5,7-8,14,17H,6,9-13H2,1-2H3,(H,23,29)
• InChIKey: RDQBCBNISDKUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.59588
• LogD (pH = 7.4): 1.5958619
• Log P: 1.5958815
• 摩尔折射率: 129.4929 cm^3
• 极化性: 44.97747 Å^3
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.693323
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 1.85
• LOG S: -5.22
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1