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

• ChemBase编号: 610914
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)NCc2noc(c2)CC(C)C)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C18H23N7O2/c1-4-25-22-17(21-24-25)13-6-5-7-14(9-13)20-18(26)19-11-15-10-16(27-23-15)8-12(2)3/h5-7,9-10,12H,4,8,11H2,1-3H3,(H2,19,20,26)
• InChIKey: FSAZPNUVYWBUOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.18

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.200433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.559256
• LogD (pH = 7.4): 3.5592566
• Log P: 3.5592573
• 摩尔折射率: 126.1769 cm^3
• 极化性: 38.171616 Å^3
• 极化表面积: 110.76 Å^2