N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide

• ChemBase ID: 864716
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-14-22-23-24-25(14)13-15-6-8-17(9-7-15)20(26)21-12-18-11-10-16-4-2-3-5-19(16)27-18/h2-9,18H,10-13H2,1H3,(H,21,26)/t18-/m1/s1
• InChIKey: FTYIRCZGUKIBTL-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994931
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4628391
• LogD (pH = 7.4): 2.4628398
• Log P: 2.4628398
• Molar Refractivity: 114.696 cm^3
• Polarizability: 38.1826 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.53
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5