N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 641183
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(c2c(no1)cccc2)C(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1onc2c1cccc2)C
• InChI: InChI=1S/C14H15N5O2/c1-3-19-9-15-16-12(19)8-18(2)14(20)13-10-6-4-5-7-11(10)17-21-13/h4-7,9H,3,8H2,1-2H3
• InChIKey: FQXNNAYCINPHQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23019525
• LogD (pH = 7.4): 0.23031226
• Log P: 0.23031375
• 摩尔折射率: 79.0834 cm^3
• 极化性: 29.506565 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.23
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4