1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 521978
• Molecular Formular: C19H21ClN6O
• Molecular Mass: 384.86264
• Monoisotopic Mass: 384.146537
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H21ClN6O/c20-16-6-2-1-5-15(16)13-17-23-18(27-24-17)14-25-9-4-10-26(12-11-25)19-21-7-3-8-22-19/h1-3,5-8H,4,9-14H2
• InChIKey: VABUEOISHKNWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2706785
• LogD (pH = 7.4): 3.2712712
• Log P: 3.3244014
• Molar Refractivity: 106.7192 cm^3
• Polarizability: 39.474884 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.29
• LOG S: -3.08
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 5