N-[furan-2-yl(phenyl)methyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 460710
• Molecular Formular: C21H26N6O3
• Molecular Mass: 410.46954
• Monoisotopic Mass: 410.20663872
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1occc1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(c1ccco1)c1ccccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H26N6O3/c28-20(22-21(18-8-5-13-30-18)17-6-2-1-3-7-17)9-4-10-27-19(23-24-25-27)16-26-11-14-29-15-12-26/h1-3,5-8,13,21H,4,9-12,14-16H2,(H,22,28)
• InChIKey: SYHRGXOOBXRFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[furan-2-yl(phenyl)methyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-[furan-2-yl(phenyl)methyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-[2-furyl(phenyl)methyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.124989
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0898665
• LogD (pH = 7.4): 1.1374757
• Log P: 1.1381252
• Molar Refractivity: 124.023 cm^3
• Polarizability: 42.58408 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 9
• H Acceptors: 8
• H Donor: 1
• Log P: 1.1
• LOG S: -2.86