N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 353452
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H28N6O2/c1-14-5-6-16(27-14)13-24-10-7-15(8-11-24)12-20-19(26)17-4-2-3-9-25-18(17)21-22-23-25/h5-6,15,17H,2-4,7-13H2,1H3,(H,20,26)
• InChIKey: YBLHQQUETKGISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6770227
• LogD (pH = 7.4): 0.070597
• Log P: 1.215017
• Molar Refractivity: 115.5055 cm^3
• Polarizability: 38.789127 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -2.22
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5