4-(methoxymethyl)-5-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 646279
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(c(c(on1)C)COC)C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C15H21N5O3/c1-10-13(7-22-2)14(19-23-10)15(21)18-11-3-5-12(6-4-11)20-8-16-17-9-20/h8-9,11-12H,3-7H2,1-2H3,(H,18,21)/t11-,12-
• InChIKey: BTBSLFGHNYUXFO-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-5-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(methoxymethyl)-5-methyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-1,2-oxazole-3-carboxamide
• 别名: 4-(methoxymethyl)-5-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.418136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0778369
• LogD (pH = 7.4): -0.077581756
• Log P: -0.07757477
• 摩尔折射率: 86.368 cm^3
• 极化性: 31.173233 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.1
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5