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

• ChemBase ID: 656484
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: n1(nnnc1)c1cc(NC(=O)NCC2(O)CCCCC2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCC2(O)CCCCC2)cc(c1)n1cnnn1
• InChI: InChI=1S/C16H22N6O3/c1-25-14-8-12(7-13(9-14)22-11-18-20-21-22)19-15(23)17-10-16(24)5-3-2-4-6-16/h7-9,11,24H,2-6,10H2,1H3,(H2,17,19,23)
• InChIKey: UJSNAPAOBKGFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.928526
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0137769
• LogD (pH = 7.4): 1.0137758
• Log P: 1.013777
• Molar Refractivity: 95.0886 cm^3
• Polarizability: 35.185886 Å^3
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.26
• LOG S: -2.8
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 5