N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 500314
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: n1nn(cn1)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CCn1cnnn1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H17N5O2/c20-14(5-6-19-10-16-17-18-19)15-8-11-7-12-3-1-2-4-13(12)21-9-11/h1-4,10-11H,5-9H2,(H,15,20)
• InChIKey: QTDURDDHDFPBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.166495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2729008
• LogD (pH = 7.4): 0.2729009
• Log P: 0.27290094
• Molar Refractivity: 89.5095 cm^3
• Polarizability: 29.075373 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -1.98
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5