N-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 469055
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1nn(c(n1)C)CCC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCn1nnnc1C
• InChI: InChI=1S/C16H18N6O2/c1-12-17-19-20-22(12)9-8-16(23)21(2)11-14-10-15(18-24-14)13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: PBHWFJWJAJMMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: N-methyl-3-(5-methyl-1H-tetrazol-1-yl)-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87327635
• LogD (pH = 7.4): 0.8732773
• Log P: 0.8732773
• 摩尔折射率: 101.0712 cm^3
• 极化性: 34.107986 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.65
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6