4-(3-phenylpropyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)morpholine-2-carboxamide

• ChemBase ID: 565433
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1nc([nH]n1)CNC(=O)C1CN(CCCc2ccccc2)CCO1
• Canonical SMILES: O=C(C1OCCN(C1)CCCc1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C16H22N6O2/c23-16(17-11-15-18-20-21-19-15)14-12-22(9-10-24-14)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,23)(H,18,19,20,21)
• InChIKey: WJZSYUPKYJCXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenylpropyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)morpholine-2-carboxamide
• IUPAC Traditional name: 4-(3-phenylpropyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)morpholine-2-carboxamide
• Synonyms: 4-(3-phenylpropyl)-N-(1H-tetrazol-5-ylmethyl)-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9967375
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4146419
• LogD (pH = 7.4): -1.2032167
• Log P: -1.3943045
• Molar Refractivity: 91.7802 cm^3
• Polarizability: 34.213783 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.3
• LOG S: -3.17
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 7