1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 682174
• Molecular Formular: C17H21ClN6O2
• Molecular Mass: 376.84064
• Monoisotopic Mass: 376.14145162
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H21ClN6O2/c18-15-3-1-2-13-10-23(5-4-14(13)15)17(25)12-24-16(19-20-21-24)11-22-6-8-26-9-7-22/h1-3H,4-12H2
• InChIKey: BNALBIPCSDHIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 5-chloro-2-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6206251
• LogD (pH = 7.4): 0.6353822
• Log P: 0.6355736
• Molar Refractivity: 110.906 cm^3
• Polarizability: 37.310886 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.98
• LOG S: -0.65
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4