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

• ChemBase ID: 474233
• Molecular Formular: C18H24N6O4
• Molecular Mass: 388.42096
• Monoisotopic Mass: 388.18590328
• SMILES: c1(n(nnn1)CCC(=O)NCC1Oc2c(OC1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H24N6O4/c25-18(19-11-14-13-27-15-3-1-2-4-16(15)28-14)5-6-24-17(20-21-22-24)12-23-7-9-26-10-8-23/h1-4,14H,5-13H2,(H,19,25)
• InChIKey: HVYPRCYONSMEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.024823
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.39651835
• LogD (pH = 7.4): -0.34556544
• Log P: -0.34487557
• Molar Refractivity: 112.6983 cm^3
• Polarizability: 38.65964 Å^3
• Polar Surface Area: 103.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.55
• LOG S: -1.39
• Polar Surface Area: 103.63 Å^2
• Rotatable Bonds: 7