2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 866220
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H24N4O3/c1-21-7-4-8-22(10-9-21)15-11-19(24)23(20-12-15)13-16-14-25-17-5-2-3-6-18(17)26-16/h2-3,5-6,11-12,16H,4,7-10,13-14H2,1H3
• InChIKey: BYHWYCJTYKWOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.2457592
• LogD (pH = 7.4): -0.59623
• Log P: 0.88402617
• Molar Refractivity: 100.1839 cm^3
• Polarizability: 37.806316 Å^3
• Polar Surface Area: 57.61 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: 1.26
• LOG S: -2.88
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3