N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 744910
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1cc2c(OCCO2)cc1)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H22N4O4/c1-12(16-20-18-11-21(16)6-3-7-23-2)19-17(22)13-4-5-14-15(10-13)25-9-8-24-14/h4-5,10-12H,3,6-9H2,1-2H3,(H,19,22)
• InChIKey: ICKBMJGDRXOWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611178
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.08472561
• LogD (pH = 7.4): 0.0848357
• Log P: 0.084837124
• Molar Refractivity: 93.4006 cm^3
• Polarizability: 34.72826 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.05
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 7