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

• ChemBase编号: 459126
• 分子式: C21H21N5O4S
• 平均质量: 439.48754
• 单一同位素质量: 439.13142518
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C21H21N5O4S/c1-26-13-23-24-21(26)31-10-9-22-20(27)17-11-14(30-25-17)12-29-19-8-7-18(28-2)15-5-3-4-6-16(15)19/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,27)
• InChIKey: UPXBVONHAPIHAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1156883
• LogD (pH = 7.4): 2.1158152
• Log P: 2.1158233
• 摩尔折射率: 119.5619 cm^3
• 极化性: 45.35365 Å^3
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.96
• LOG S: -6.29
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 8