5-(2-methoxy-4-methylphenoxymethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 515693
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C18H21N5O4/c1-12-4-5-16(17(6-12)25-3)26-9-14-7-15(22-27-14)18(24)21-13(2)8-23-11-19-10-20-23/h4-7,10-11,13H,8-9H2,1-3H3,(H,21,24)
• InChIKey: MHDHQCIOGCXGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.285809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5999092
• LogD (pH = 7.4): 1.6001393
• Log P: 1.6001474
• 摩尔折射率: 110.1461 cm^3
• 极化性: 36.682518 Å^3
• 极化表面积: 104.3 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: 8
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.99
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 7