1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 608981
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(N2CCN(CC3=Cc4c(OC3)ccc(c4)OC)CCC2)ncccn1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H24N4O2/c1-25-18-4-5-19-17(13-18)12-16(15-26-19)14-23-8-3-9-24(11-10-23)20-21-6-2-7-22-20/h2,4-7,12-13H,3,8-11,14-15H2,1H3
• InChIKey: WOQOUUJDPCIXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.055472486
• LogD (pH = 7.4): 1.6805515
• Log P: 2.243858
• Molar Refractivity: 103.6654 cm^3
• Polarizability: 38.939987 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.83
• LOG S: -4.03
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4