N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 683627
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1c(n(nc1C)CCCNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H22N4O2/c1-12-19-13(2)21(20-12)9-5-8-18-17(22)15-10-14-6-3-4-7-16(14)23-11-15/h3-4,6-7,15H,5,8-11H2,1-2H3,(H,18,22)
• InChIKey: GUWIKGLLPHLYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3683357
• LogD (pH = 7.4): 1.3692751
• Log P: 1.369287
• Molar Refractivity: 99.3336 cm^3
• Polarizability: 33.428463 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.24
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5