4-(3,5-dichloro-4-methylbenzoyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 665091
• Molecular Formular: C18H24Cl2N2O2
• Molecular Mass: 371.30136
• Monoisotopic Mass: 370.12148338
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C18H24Cl2N2O2/c1-13-16(19)9-14(10-17(13)20)18(23)22-7-4-8-24-15(12-22)11-21-5-2-3-6-21/h9-10,15H,2-8,11-12H2,1H3
• InChIKey: BWMNZZOHNMATPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dichloro-4-methylbenzoyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(3,5-dichloro-4-methylbenzoyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-(3,5-dichloro-4-methylbenzoyl)-2-(1-pyrrolidinylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33565453
• LogD (pH = 7.4): 2.0573883
• Log P: 3.3184173
• Molar Refractivity: 98.7508 cm^3
• Polarizability: 37.876038 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -4.54
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3