N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase ID: 507837
• Molecular Formular: C17H22F2N6O2
• Molecular Mass: 380.3923864
• Monoisotopic Mass: 380.17723041
• SMILES: c1(n(nnn1)CCC(=O)NCc1c(c(ccc1F)C)F)CN1CCOCC1
• Canonical SMILES: O=C(NCc1c(F)ccc(c1F)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H22F2N6O2/c1-12-2-3-14(18)13(17(12)19)10-20-16(26)4-5-25-15(21-22-23-25)11-24-6-8-27-9-7-24/h2-3H,4-11H2,1H3,(H,20,26)
• InChIKey: HUQUANCRIFQRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC Traditional name: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• Synonyms: N-(2,6-difluoro-3-methylbenzyl)-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990096
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7521596
• LogD (pH = 7.4): 0.8031124
• Log P: 0.8038024
• Molar Refractivity: 108.0683 cm^3
• Polarizability: 35.53598 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.13
• LOG S: -2.07
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7