N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 421665
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCC1Cc3c(OC1)cc(cc3)OC)c2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H18N4O3/c1-24-14-4-2-12-6-11(10-25-17(12)8-14)9-19-18(23)13-3-5-15-16(7-13)21-22-20-15/h2-5,7-8,11H,6,9-10H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: SGUDTTODUQRHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.217136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.005574
• LogD (pH = 7.4): 1.9464145
• Log P: 2.006387
• Molar Refractivity: 92.9684 cm^3
• Polarizability: 36.030167 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -3.85
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 4