1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 575734
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NC2CC3(OC2)CCCC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nnnc1C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C17H22N6O2/c1-12-20-21-22-23(12)15-6-4-13(5-7-15)18-16(24)19-14-10-17(25-11-14)8-2-3-9-17/h4-7,14H,2-3,8-11H2,1H3,(H2,18,19,24)
• InChIKey: OHUDYSRFLVRSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 1-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 14.508525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4412724
• LogD (pH = 7.4): 1.4412727
• Log P: 1.4412727
• 摩尔折射率: 95.7829 cm^3
• 极化性: 35.58571 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.05
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 3