N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 377735
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1(c2cc(C(=O)NCC3Cc4c(OCC3)cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H20N4O2/c25-20(17-5-3-6-18(11-17)24-13-22-23-14-24)21-12-15-8-9-26-19-7-2-1-4-16(19)10-15/h1-7,11,13-15H,8-10,12H2,(H,21,25)
• InChIKey: QDTPXIQLWQKGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.22698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0416107
• LogD (pH = 7.4): 2.041745
• Log P: 2.0417466
• Molar Refractivity: 111.3695 cm^3
• Polarizability: 38.11239 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.07
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4