1-methyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 327079
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1=C(C(=O)NCC2Cc3c(OCC2)cccc3)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-20-16(21)7-6-14(19-20)17(22)18-11-12-8-9-23-15-5-3-2-4-13(15)10-12/h2-5,12H,6-11H2,1H3,(H,18,22)
• InChIKey: FOTXOUIGUMKGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.883435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3691757
• LogD (pH = 7.4): 1.3691757
• Log P: 1.3691758
• Molar Refractivity: 85.9497 cm^3
• Polarizability: 32.968197 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -3.03
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3