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

• ChemBase ID: 752064
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H23N3O4/c1-14-17-6-5-15(25-2)11-18(17)27-19(14)20(24)22-8-4-10-26-16(12-22)13-23-9-3-7-21-23/h3,5-7,9,11,16H,4,8,10,12-13H2,1-2H3
• InChIKey: VWHQLGQTGSBGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8367912
• LogD (pH = 7.4): 1.8369186
• Log P: 1.8369201
• Molar Refractivity: 111.7553 cm^3
• Polarizability: 39.24933 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.81
• LOG S: -2.58
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4