1-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]urea

• ChemBase ID: 561759
• Molecular Formular: C13H18N6O3
• Molecular Mass: 306.32042
• Monoisotopic Mass: 306.14403847
• SMILES: n1(nnnc1)c1cc(NC(=O)N[C@H](COC)C)cc(c1)OC
• Canonical SMILES: COC[C@@H](NC(=O)Nc1cc(OC)cc(c1)n1cnnn1)C
• InChI: InChI=1S/C13H18N6O3/c1-9(7-21-2)15-13(20)16-10-4-11(6-12(5-10)22-3)19-8-14-17-18-19/h4-6,8-9H,7H2,1-3H3,(H2,15,16,20)/t9-/m0/s1
• InChIKey: HAGTVMXVNPXKJU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]urea
• IUPAC Traditional name: 1-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]urea
• Synonyms: N-[(1S)-2-methoxy-1-methylethyl]-N'-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.926437
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.35043922
• LogD (pH = 7.4): 0.3504381
• Log P: 0.3504393
• Molar Refractivity: 83.3548 cm^3
• Polarizability: 30.477602 Å^3
• Polar Surface Area: 103.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.55
• LOG S: -1.9
• Polar Surface Area: 103.19 Å^2
• Rotatable Bonds: 6