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

• ChemBase编号: 526729
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NC(COC)CC)cc1
• Canonical SMILES: COCC(NC(=O)Nc1ccc(cc1)n1nnnc1C)CC
• InChI: InChI=1S/C14H20N6O2/c1-4-11(9-22-3)15-14(21)16-12-5-7-13(8-6-12)20-10(2)17-18-19-20/h5-8,11H,4,9H2,1-3H3,(H2,15,16,21)
• InChIKey: SVTWDHDKJSMXFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1536974
• LogD (pH = 7.4): 1.1536976
• Log P: 1.1536977
• 摩尔折射率: 85.8563 cm^3
• 极化性: 31.519436 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.43
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6