1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 851290
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H23N3O3/c1-15-14-21-6-5-17(15)22-7-2-8-23(10-9-22)20(24)16-3-4-18-19(13-16)26-12-11-25-18/h3-6,13-14H,2,7-12H2,1H3
• InChIKey: UPEUUMAVMAJLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8938534
• LogD (pH = 7.4): 0.9540521
• Log P: 1.8783193
• Molar Refractivity: 100.1855 cm^3
• Polarizability: 37.551693 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.9
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2