N,1-dimethyl-N-(1,2-oxazol-5-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 498829
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: n1nc2c(n1C)ccc(C(=O)N(Cc1oncc1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nnn2C)Cc1ccno1
• InChI: InChI=1S/C13H13N5O2/c1-17(8-10-5-6-14-20-10)13(19)9-3-4-12-11(7-9)15-16-18(12)2/h3-7H,8H2,1-2H3
• InChIKey: XPLJVBNJXAKLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(1,2-oxazol-5-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N,1-dimethyl-N-(1,2-oxazol-5-ylmethyl)-1,2,3-benzotriazole-5-carboxamide
• 别名: N-(5-isoxazolylmethyl)-N,1-dimethyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73196906
• LogD (pH = 7.4): 0.7319703
• Log P: 0.7319703
• 摩尔折射率: 84.078 cm^3
• 极化性: 27.644941 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.06
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3