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

• ChemBase ID: 572220
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCCc1nc2c(o1)cc(cc2)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C18H22N6O2/c1-12-7-8-14-15(11-12)26-16(20-14)6-4-9-19-18(25)13-5-2-3-10-24-17(13)21-22-23-24/h7-8,11,13H,2-6,9-10H2,1H3,(H,19,25)
• InChIKey: NZTKEZZNJIIJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.054271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9266822
• LogD (pH = 7.4): 1.9266835
• Log P: 1.9266835
• Molar Refractivity: 108.1835 cm^3
• Polarizability: 37.23271 Å^3
• Polar Surface Area: 98.73 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: 1.03
• LOG S: -2.66
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5