1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 685139
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: N1(C(=O)CCc2c1cccc2)CCCn1nnnc1
• Canonical SMILES: O=C1CCc2c(N1CCCn1cnnn1)cccc2
• InChI: InChI=1S/C13H15N5O/c19-13-7-6-11-4-1-2-5-12(11)18(13)9-3-8-17-10-14-15-16-17/h1-2,4-5,10H,3,6-9H2
• InChIKey: KSCNOVMGBXUPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 1-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3,4-dihydroquinolin-2-one
• Synonyms: 1-[3-(1H-tetrazol-1-yl)propyl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6218313
• LogD (pH = 7.4): 0.6218314
• Log P: 0.6218314
• Molar Refractivity: 83.7328 cm^3
• Polarizability: 26.521667 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -2.34
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4