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

• ChemBase ID: 458476
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c12C(C(=O)N(Cc3c4c(nccc4)c(cc3)OC)C)CCCCn1nnn2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CCCCn2c1nnn2)C
• InChI: InChI=1S/C19H22N6O2/c1-24(19(26)15-6-3-4-11-25-18(15)21-22-23-25)12-13-8-9-16(27-2)17-14(13)7-5-10-20-17/h5,7-10,15H,3-4,6,11-12H2,1-2H3
• InChIKey: CZIRZTDLUIRYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6910262
• LogD (pH = 7.4): 1.6914562
• Log P: 1.6914617
• Molar Refractivity: 112.977 cm^3
• Polarizability: 39.251675 Å^3
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.2
• LOG S: -3.35
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4