N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 343789
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(n(nc1C)CCCNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-13-20-14(2)22(21-13)10-5-9-19-18(23)16-8-11-24-17-7-4-3-6-15(17)12-16/h3-4,6-7,16H,5,8-12H2,1-2H3,(H,19,23)
• InChIKey: ZQAXEUFJIHVYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.379638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6426355
• LogD (pH = 7.4): 1.6435746
• Log P: 1.6435866
• Molar Refractivity: 104.0886 cm^3
• Polarizability: 35.2665 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: 1.28
• LOG S: -2.69
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5