1-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-phenyl-1,4-diazepane

• ChemBase ID: 575231
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: N1(C2Cc3c(OC2)cccc3)CCN(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)N1CCCN(CC1)C1COc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O/c1-2-8-18(9-3-1)21-11-6-12-22(14-13-21)19-15-17-7-4-5-10-20(17)23-16-19/h1-5,7-10,19H,6,11-16H2
• InChIKey: KBDAHWSSIVRNGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6645937
• LogD (pH = 7.4): 2.350621
• Log P: 3.7320743
• Molar Refractivity: 94.9341 cm^3
• Polarizability: 36.496174 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.71
• LOG S: -3.9
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 2