N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase编号: 666745
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NCCn1nc(nc1C)C
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H17N5O3/c1-10-17-11(2)20(18-10)8-7-16-14(21)9-19-12-5-3-4-6-13(12)23-15(19)22/h3-6H,7-9H2,1-2H3,(H,16,21)
• InChIKey: RNZOZHQXFOHWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.552607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24956493
• LogD (pH = 7.4): 0.25048235
• Log P: 0.2504941
• 摩尔折射率: 93.4152 cm^3
• 极化性: 31.00595 Å^3
• 极化表面积: 89.35 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: 0.92
• LOG S: -2.29
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 5