N-{2-methoxy-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]phenyl}-3-methylbutanamide

• ChemBase ID: 313749
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: n1nn(cn1)CCC(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)CCn1cnnn1
• InChI: InChI=1S/C16H22N6O3/c1-11(2)8-16(24)19-13-5-4-12(9-14(13)25-3)18-15(23)6-7-22-10-17-20-21-22/h4-5,9-11H,6-8H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: YYCMEHVRWXMNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methoxy-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]phenyl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-methoxy-4-[3-(1,2,3,4-tetrazol-1-yl)propanamido]phenyl}-3-methylbutanamide
• Synonyms: N-(2-methoxy-4-{[3-(1H-tetrazol-1-yl)propanoyl]amino}phenyl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.540006
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0141722
• LogD (pH = 7.4): 1.0141693
• Log P: 1.0141723
• Molar Refractivity: 107.6986 cm^3
• Polarizability: 34.704414 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.95
• LOG S: -2.53
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 8