3-cyclopropyl-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one

• ChemBase ID: 686479
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: N1(C(=O)CCC2CC2)CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CCC1CC1
• InChI: InChI=1S/C20H25NO2/c22-19(9-8-16-6-7-16)21-14-3-11-20(13-15-21)12-10-17-4-1-2-5-18(17)23-20/h1-2,4-5,10,12,16H,3,6-9,11,13-15H2
• InChIKey: JQIPNUUPITVSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• IUPAC Traditional name: 3-cyclopropyl-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• Synonyms: 1-(3-cyclopropylpropanoyl)spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.284515
• LogD (pH = 7.4): 3.2845156
• Log P: 3.2845159
• Molar Refractivity: 92.2262 cm^3
• Polarizability: 35.64488 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.18
• LOG S: -4.19
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3