N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 441219
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H19N5O4/c24-17(19-9-16-20-18(25)22-21-16)15-8-14(27-23-15)10-26-13-6-5-11-3-1-2-4-12(11)7-13/h5-8H,1-4,9-10H2,(H,19,24)(H2,20,21,22,25)
• InChIKey: HJMCOZWZSHZFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.413496
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8779958
• LogD (pH = 7.4): 1.8414562
• Log P: 1.8784857
• 摩尔折射率: 96.1451 cm^3
• 极化性: 35.73417 Å^3
• 极化表面积: 117.85 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: 6
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.2
• 极化表面积: 125.9 Å^2
• 可自由旋转的化学键: 6