N-[2-(3-chlorophenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase ID: 576298
• Molecular Formular: C17H23ClN6O2
• Molecular Mass: 378.85652
• Monoisotopic Mass: 378.15710169
• SMILES: c1(n(nnn1)CCC(=O)NCCc1cc(Cl)ccc1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN6O2/c18-15-3-1-2-14(12-15)4-6-19-17(25)5-7-24-16(20-21-22-24)13-23-8-10-26-11-9-23/h1-3,12H,4-11,13H2,(H,19,25)
• InChIKey: VJGHZSTZMGDQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-chlorophenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC Traditional name: N-[2-(3-chlorophenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• Synonyms: N-[2-(3-chlorophenyl)ethyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7866125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8460402
• LogD (pH = 7.4): 0.8969931
• Log P: 0.89768296
• Molar Refractivity: 112.1541 cm^3
• Polarizability: 38.027164 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.23
• LOG S: -2.32
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8