1-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-2,4-dimethyl-1,4-diazepane

• ChemBase ID: 380506
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: N1(C(CN(CCC1)C)C)Cc1ccc(cc1)OCCCn1cncc1
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C20H30N4O/c1-18-15-22(2)10-3-12-24(18)16-19-5-7-20(8-6-19)25-14-4-11-23-13-9-21-17-23/h5-9,13,17-18H,3-4,10-12,14-16H2,1-2H3
• InChIKey: XHSNXWOLRGQZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-2,4-dimethyl-1,4-diazepane
• IUPAC Traditional name: 1-({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-2,4-dimethyl-1,4-diazepane
• Synonyms: 1-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}-2,4-dimethyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.125691
• LogD (pH = 7.4): -0.20811221
• Log P: 2.0475123
• Molar Refractivity: 103.2041 cm^3
• Polarizability: 39.92366 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -2.38