N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 508979
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1(c(nnc1)SCCNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCSc1nncn1C
• InChI: InChI=1S/C16H20N4O2S/c1-20-11-18-19-16(20)23-9-7-17-15(21)13-6-8-22-14-5-3-2-4-12(14)10-13/h2-5,11,13H,6-10H2,1H3,(H,17,21)
• InChIKey: MOBGYXKFHAWHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3832004
• LogD (pH = 7.4): 1.3833336
• Log P: 1.3833354
• Molar Refractivity: 92.5837 cm^3
• Polarizability: 34.75303 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.19
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5