4-(2H-1,3-benzodioxole-5-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 641243
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H19N3O4/c21-17(13-3-4-15-16(9-13)24-12-23-15)19-6-2-8-22-14(10-19)11-20-7-1-5-18-20/h1,3-5,7,9,14H,2,6,8,10-12H2
• InChIKey: ZSPQPTMOOPGFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxole-5-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(2H-1,3-benzodioxole-5-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-(1,3-benzodioxol-5-ylcarbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0251498
• LogD (pH = 7.4): 1.0252774
• Log P: 1.025279
• Molar Refractivity: 97.2992 cm^3
• Polarizability: 33.095528 Å^3
• Polar Surface Area: 65.82 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: -0.16
• LOG S: -2.77
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3