N-methyl-N-[(4-phenoxyphenyl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 547194
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1nn(cn1)CCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)CCn1cnnn1
• InChI: InChI=1S/C18H19N5O2/c1-22(18(24)11-12-23-14-19-20-21-23)13-15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3
• InChIKey: NSYBBFXFYBECIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-phenoxyphenyl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-methyl-N-[(4-phenoxyphenyl)methyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-methyl-N-(4-phenoxybenzyl)-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9328774
• LogD (pH = 7.4): 1.9328775
• Log P: 1.9328775
• Molar Refractivity: 106.7876 cm^3
• Polarizability: 35.732506 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -3.81
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7