N-(cyclohex-1-en-1-ylmethyl)-2-{4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase ID: 423229
• Molecular Formular: C18H28N6O3
• Molecular Mass: 376.45332
• Monoisotopic Mass: 376.22228879
• SMILES: n1nn(c(n1)C)CCC(=O)N1C(CC(=O)NCC2=CCCCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCn1nnnc1C)NCC1=CCCCC1
• InChI: InChI=1S/C18H28N6O3/c1-14-20-21-22-24(14)8-7-18(26)23-9-10-27-13-16(23)11-17(25)19-12-15-5-3-2-4-6-15/h5,16H,2-4,6-13H2,1H3,(H,19,25)
• InChIKey: AOPGMWHYDGETEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-2-{4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-2-{4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• Synonyms: N-(1-cyclohexen-1-ylmethyl)-2-{4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.211501
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.40916505
• LogD (pH = 7.4): -0.4091644
• Log P: -0.40916437
• Molar Refractivity: 113.1405 cm^3
• Polarizability: 38.11127 Å^3
• Polar Surface Area: 102.24 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: 0.31
• LOG S: -3.52
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7