N-{2-methoxy-5-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]phenyl}benzamide

• ChemBase ID: 474001
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: n1nn(cn1)CCC(=O)Nc1cc(NC(=O)c2ccccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccccc1)NC(=O)CCn1cnnn1
• InChI: InChI=1S/C18H18N6O3/c1-27-16-8-7-14(20-17(25)9-10-24-12-19-22-23-24)11-15(16)21-18(26)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,20,25)(H,21,26)
• InChIKey: MENWATREMOAAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methoxy-5-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]phenyl}benzamide
• IUPAC Traditional name: N-{2-methoxy-5-[3-(1,2,3,4-tetrazol-1-yl)propanamido]phenyl}benzamide
• Synonyms: N-(2-methoxy-5-{[3-(1H-tetrazol-1-yl)propanoyl]amino}phenyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.98
• LOG S: -2.71
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 114.5926 cm^3
• Polarizability: 36.882954 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.4041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.436223
• LogD (pH = 7.4): 1.4362228
• Log P: 1.4362231