N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 818042
• Molecular Formular: C14H17N7O2
• Molecular Mass: 315.33048
• Monoisotopic Mass: 315.14437282
• SMILES: n1nn(cn1)CCC(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CCn1cnnn1
• InChI: InChI=1S/C14H17N7O2/c1-23-10-2-3-11-12(8-10)18-13(17-11)4-6-15-14(22)5-7-21-9-16-19-20-21/h2-3,8-9H,4-7H2,1H3,(H,15,22)(H,17,18)
• InChIKey: QPSOMEWNHBGCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744506
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.71343756
• LogD (pH = 7.4): -0.35973147
• Log P: -0.35231957
• Molar Refractivity: 95.0502 cm^3
• Polarizability: 32.262375 Å^3
• Polar Surface Area: 110.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.46
• LOG S: -1.89
• Polar Surface Area: 110.61 Å^2
• Rotatable Bonds: 7