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

• ChemBase ID: 397858
• Molecular Formular: C16H23N7O3
• Molecular Mass: 361.39892
• Monoisotopic Mass: 361.18623763
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCCN2CCOCC2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCCN2CCOCC2)cc(c1)n1nnnc1C
• InChI: InChI=1S/C16H23N7O3/c1-12-19-20-21-23(12)14-9-13(10-15(11-14)25-2)18-16(24)17-3-4-22-5-7-26-8-6-22/h9-11H,3-8H2,1-2H3,(H2,17,18,24)
• InChIKey: MLYYBWCKMFUKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.951135
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8424531
• LogD (pH = 7.4): -0.12032312
• Log P: -0.09595141
• Molar Refractivity: 99.4268 cm^3
• Polarizability: 36.70864 Å^3
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.27
• LOG S: -3.38
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 6