N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 425689
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1nn(cn1)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CCn1cnnn1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H19N5O2/c21-15(5-7-20-11-17-18-19-20)16-10-12-6-8-22-14-4-2-1-3-13(14)9-12/h1-4,11-12H,5-10H2,(H,16,21)
• InChIKey: XCTMFODUJMDTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.243672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.67591274
• LogD (pH = 7.4): 0.67591286
• Log P: 0.67591286
• Molar Refractivity: 94.2093 cm^3
• Polarizability: 30.908297 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -2.44
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5