N,N-diethyl-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 611146
• 分子式: C18H28N6O4S
• 平均质量: 424.51772
• 单一同位素质量: 424.18927441
• SMILES: S(=O)(=O)(c1c(onc1C)C)N[C@@H]1CC[C@H](n2nnc(c2)C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1c(C)noc1C)CC
• InChI: InChI=1S/C18H28N6O4S/c1-5-23(6-2)18(25)16-11-24(22-19-16)15-9-7-14(8-10-15)21-29(26,27)17-12(3)20-28-13(17)4/h11,14-15,21H,5-10H2,1-4H3/t14-,15+
• InChIKey: YMKFZTYAZOYMSA-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-{[(3,5-dimethyl-4-isoxazolyl)sulfonyl]amino}cyclohexyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.34933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8467011
• LogD (pH = 7.4): 0.80652624
• Log P: 0.8472473
• 摩尔折射率: 120.0336 cm^3
• 极化性: 41.262318 Å^3
• 极化表面积: 123.22 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: 9
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.84
• 极化表面积: 123.22 Å^2
• 可自由旋转的化学键: 4