1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 496221
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(N2CCN(C3Cc4c(OC3)c(OC)ccc4)CCC2)ncccn1
• Canonical SMILES: COc1cccc2c1OCC(C2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N4O2/c1-24-17-6-2-5-15-13-16(14-25-18(15)17)22-9-4-10-23(12-11-22)19-20-7-3-8-21-19/h2-3,5-8,16H,4,9-14H2,1H3
• InChIKey: YMFYWFPHTCYUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.0024203968
• LogD (pH = 7.4): 1.7405266
• Log P: 2.3296785
• Molar Refractivity: 98.0076 cm^3
• Polarizability: 37.192455 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -2.74
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 2