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

• ChemBase ID: 344457
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(n(cnn1)CCOC)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: COCCn1cnnc1CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H20N4O3/c1-22-7-6-20-11-18-19-15(20)9-17-16(21)13-8-12-4-2-3-5-14(12)23-10-13/h2-5,11,13H,6-10H2,1H3,(H,17,21)
• InChIKey: VPKBHSSHVVSGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.023083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.00927871
• LogD (pH = 7.4): -0.009166765
• Log P: -0.00916441
• Molar Refractivity: 86.2874 cm^3
• Polarizability: 32.39276 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.03
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6