4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 657091
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H23N3O3/c1-14-5-6-17-15(2)19(26-18(17)11-14)20(24)22-8-4-10-25-16(12-22)13-23-9-3-7-21-23/h3,5-7,9,11,16H,4,8,10,12-13H2,1-2H3
• InChIKey: DRODIIYHZUERRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5078838
• LogD (pH = 7.4): 2.508011
• Log P: 2.5080128
• Molar Refractivity: 110.3333 cm^3
• Polarizability: 38.48684 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -3.0
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 3