3-propyl-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]morpholine

• ChemBase ID: 430698
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C16H21N5O2/c1-2-3-15-11-23-9-8-21(15)16(22)14-6-4-13(5-7-14)10-20-12-17-18-19-20/h4-7,12,15H,2-3,8-11H2,1H3
• InChIKey: LWTYDYMCIYJWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]morpholine
• IUPAC Traditional name: 3-propyl-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]morpholine
• Synonyms: 3-propyl-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5403427
• LogD (pH = 7.4): 1.5403429
• Log P: 1.5403429
• Molar Refractivity: 99.6373 cm^3
• Polarizability: 32.466415 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.59
• LOG S: -2.0
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5