1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 620390
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: N1(Cc2cc(Cn3ncnc3)c(cc2)OC)CCC(=O)NCC1C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C17H23N5O2/c1-13-8-19-17(23)5-6-21(13)9-14-3-4-16(24-2)15(7-14)10-22-12-18-11-20-22/h3-4,7,11-13H,5-6,8-10H2,1-2H3,(H,19,23)
• InChIKey: UDJVVHVSQFAGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9851838
• LogD (pH = 7.4): -0.21184647
• Log P: 0.59956443
• Molar Refractivity: 103.7067 cm^3
• Polarizability: 35.03026 Å^3
• Polar Surface Area: 72.28 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: 1.13
• LOG S: -2.57
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5