N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 622810
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C14H19N5O2/c1-2-7-19-9-16-17-12(19)8-15-14(20)13-10-5-3-4-6-11(10)21-18-13/h9H,2-8H2,1H3,(H,15,20)
• InChIKey: KDGATPMCQYAFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.338592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8359115
• LogD (pH = 7.4): 0.83602417
• Log P: 0.83603007
• 摩尔折射率: 79.8967 cm^3
• 极化性: 28.53491 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.98
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5