N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 589101
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1(c2cc(C(=O)NC[C@@H]3Oc4c(CC3)cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-19(15-5-3-6-16(10-15)23-12-21-22-13-23)20-11-17-9-8-14-4-1-2-7-18(14)25-17/h1-7,10,12-13,17H,8-9,11H2,(H,20,24)/t17-/m1/s1
• InChIKey: JXTUOEOEJJKSSR-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0384128
• LogD (pH = 7.4): 2.038547
• Log P: 2.038549
• Molar Refractivity: 106.3307 cm^3
• Polarizability: 36.195797 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.67
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4