5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 338178
• 分子式: C21H21N5O4
• 平均质量: 407.42254
• 单一同位素质量: 407.15935418
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C21H21N5O4/c1-14(10-26-13-22-12-23-26)24-21(27)18-9-15(30-25-18)11-29-20-8-7-19(28-2)16-5-3-4-6-17(16)20/h3-9,12-14H,10-11H2,1-2H3,(H,24,27)
• InChIKey: XGCOOYJVMBCNGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.285812
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0759647
• LogD (pH = 7.4): 2.0761948
• Log P: 2.0762026
• 摩尔折射率: 121.5551 cm^3
• 极化性: 42.347355 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: 2.76
• LOG S: -4.73
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 7