N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 350732
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: COCCCn1cnnc1CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H22N4O3/c1-23-8-4-7-21-12-19-20-16(21)10-18-17(22)14-9-13-5-2-3-6-15(13)24-11-14/h2-3,5-6,12,14H,4,7-11H2,1H3,(H,18,22)
• InChIKey: XUCARDGGQZMGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.088689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.050676946
• LogD (pH = 7.4): 0.05079305
• Log P: 0.050795328
• Molar Refractivity: 91.1528 cm^3
• Polarizability: 34.226856 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.01
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7