4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)butan-1-one

• ChemBase ID: 531351
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: c1(n(nnn1)CCCC(=O)N1C(C=CC1)CCC)CN1CCOCC1
• Canonical SMILES: CCCC1C=CCN1C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H28N6O2/c1-2-5-15-6-3-8-22(15)17(24)7-4-9-23-16(18-19-20-23)14-21-10-12-25-13-11-21/h3,6,15H,2,4-5,7-14H2,1H3
• InChIKey: KCEZJRRRPAWZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)butan-1-one
• IUPAC Traditional name: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)butan-1-one
• Synonyms: 4-({1-[4-oxo-4-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)butyl]-1H-tetrazol-5-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.4839394
• LogD (pH = 7.4): 0.53155595
• Log P: 0.5321981
• Molar Refractivity: 109.5268 cm^3
• Polarizability: 36.616127 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.91
• LOG S: -2.52
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8