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

• ChemBase ID: 611942
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(nc[nH]n1)c1cc(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1n[nH]cn1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-19(15-6-3-5-14(10-15)18-21-12-22-23-18)20-11-16-9-8-13-4-1-2-7-17(13)25-16/h1-7,10,12,16H,8-9,11H2,(H,20,24)(H,21,22,23)/t16-/m1/s1
• InChIKey: XQQOXEQZMRGUQZ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.57404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0877068
• LogD (pH = 7.4): 3.0849395
• Log P: 3.0877855
• Molar Refractivity: 106.4387 cm^3
• Polarizability: 36.189964 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -4.23
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4