N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 718501
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C21H28N6O/c28-21(22-12-10-17-6-2-1-3-7-17)16-27-20(23-24-25-27)15-26-13-11-18-8-4-5-9-19(18)14-26/h4-6,8-9H,1-3,7,10-16H2,(H,22,28)
• InChIKey: NXQHEHZAMSOLQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.214515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7393148
• LogD (pH = 7.4): 2.0946012
• Log P: 2.101672
• Molar Refractivity: 123.403 cm^3
• Polarizability: 41.721577 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -3.85
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7