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

• ChemBase ID: 780446
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1nc2c(n1CCCNC(=O)C1Cc3c(OC1)cccc3)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c24-19(15-12-14-6-1-4-9-18(14)25-13-15)20-10-5-11-23-17-8-3-2-7-16(17)21-22-23/h1-4,6-9,15H,5,10-13H2,(H,20,24)
• InChIKey: FTIJUWNKQAJMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.453601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.408806
• LogD (pH = 7.4): 2.4088101
• Log P: 2.4088101
• Molar Refractivity: 105.4071 cm^3
• Polarizability: 37.409367 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: 2.42
• LOG S: -3.72
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5