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

• ChemBase编号: 598766
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: n1(nnnc1)c1cc(NC(=O)NCc2onc(c2)CCC)cc(c1)OC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1cc(OC)cc(c1)n1cnnn1
• InChI: InChI=1S/C16H19N7O3/c1-3-4-11-6-15(26-20-11)9-17-16(24)19-12-5-13(8-14(7-12)25-2)23-10-18-21-22-23/h5-8,10H,3-4,9H2,1-2H3,(H2,17,19,24)
• InChIKey: BUYLJYICMQUJFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918443
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.266331
• LogD (pH = 7.4): 1.2663329
• Log P: 1.266334
• 摩尔折射率: 97.644 cm^3
• 极化性: 35.294067 Å^3
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.97
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 7