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

• ChemBase ID: 526729
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methoxybutan-2-yl)-1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-(1-methoxybutan-2-yl)-1-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-[1-(methoxymethyl)propyl]-N'-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1536974
• LogD (pH = 7.4): 1.1536976
• Log P: 1.1536977
• Molar Refractivity: 85.8563 cm^3
• Polarizability: 31.519436 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.18
• LOG S: -2.43
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6