1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase ID: 777152
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(oc(nn1)C1CC1)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCN1CCCN(CC1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C19H26N4O/c1-2-6-16(7-3-1)8-4-11-22-12-5-13-23(15-14-22)19-21-20-18(24-19)17-9-10-17/h1-3,6-7,17H,4-5,8-15H2
• InChIKey: UZZNXTBXMIVGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3-phenylpropyl)-1,4-diazepane
• Synonyms: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3-phenylpropyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.04743683
• LogD (pH = 7.4): 1.6411161
• Log P: 3.0146227
• Molar Refractivity: 97.6095 cm^3
• Polarizability: 36.337833 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.85
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6