N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 451223
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: c12n(nnn1)ccc(C(=O)N(Cc1cc(no1)c1ccccc1)C)c2
• Canonical SMILES: CN(C(=O)c1ccn2c(c1)nnn2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H14N6O2/c1-22(17(24)13-7-8-23-16(9-13)18-20-21-23)11-14-10-15(19-25-14)12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: UISGHBDIQBATBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.14302
• LogD (pH = 7.4): 2.1430204
• Log P: 2.1430204
• 摩尔折射率: 103.7189 cm^3
• 极化性: 34.58646 Å^3
• 极化表面积: 89.42 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: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.75
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4