N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 452505
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c12n(nnn1)ccc(c2)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H15N5O2/c22-16(12-7-8-21-15(9-12)18-19-20-21)17-10-13-6-5-11-3-1-2-4-14(11)23-13/h1-4,7-9,13H,5-6,10H2,(H,17,22)/t13-/m1/s1
• InChIKey: HXGULWRETCBZAQ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.428363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0655227
• LogD (pH = 7.4): 2.0655224
• Log P: 2.065523
• Molar Refractivity: 96.2589 cm^3
• Polarizability: 31.235926 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -2.63
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 3