N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 630911
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1(C(C(=O)NCc2cc3c(OCCCO3)cc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H21N3O3/c1-2-14(20-8-3-7-19-20)17(21)18-12-13-5-6-15-16(11-13)23-10-4-9-22-15/h3,5-8,11,14H,2,4,9-10,12H2,1H3,(H,18,21)
• InChIKey: ZPLQTUATHXQPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(pyrazol-1-yl)butanamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6845701
• LogD (pH = 7.4): 1.6846733
• Log P: 1.6846746
• Molar Refractivity: 97.2182 cm^3
• Polarizability: 33.304817 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.1
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5