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

• ChemBase编号: 689984
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NCC2ON=C(C2)CC)ccc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1cccc(c1)c1nnn(n1)C
• InChI: InChI=1S/C15H19N7O2/c1-3-11-8-13(24-20-11)9-16-15(23)17-12-6-4-5-10(7-12)14-18-21-22(2)19-14/h4-7,13H,3,8-9H2,1-2H3,(H2,16,17,23)
• InChIKey: KTNDUUUWEIQZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.225206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.686036
• LogD (pH = 7.4): 2.6971853
• Log P: 2.6973298
• 摩尔折射率: 112.0398 cm^3
• 极化性: 33.38023 Å^3
• 极化表面积: 106.32 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: 1.96
• LOG S: -3.28
• 极化表面积: 106.32 Å^2
• 可自由旋转的化学键: 5