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

• ChemBase ID: 425174
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H24N6O3/c25-18(19-11-15-6-5-14-3-1-2-4-16(14)27-15)13-24-17(20-21-22-24)12-23-7-9-26-10-8-23/h1-4,15H,5-13H2,(H,19,25)/t15-/m1/s1
• InChIKey: YRHIEVWWQGUBRI-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889877
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.21681635
• LogD (pH = 7.4): 0.23157364
• Log P: 0.23176508
• Molar Refractivity: 111.4153 cm^3
• Polarizability: 37.869663 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.93
• LOG S: -1.86
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6