1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 560978
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: n1c(nnn1C)c1ccc(NC(=O)NCCN2C(=O)OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnn(n1)C)NCCN1CCCOC1=O
• InChI: InChI=1S/C15H19N7O3/c1-21-19-13(18-20-21)11-3-5-12(6-4-11)17-14(23)16-7-9-22-8-2-10-25-15(22)24/h3-6H,2,7-10H2,1H3,(H2,16,17,23)
• InChIKey: NYZXESTXBJJRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.875243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3041896
• LogD (pH = 7.4): 1.3041881
• Log P: 1.3041896
• 摩尔折射率: 113.8829 cm^3
• 极化性: 33.908623 Å^3
• 极化表面积: 114.27 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: 6
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.42
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5