1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 526461
• Molecular Formular: C21H22ClN5O3
• Molecular Mass: 427.88408
• Monoisotopic Mass: 427.14111727
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ncccn2)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCN(CC1)c1ncccn1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H22ClN5O3/c1-14-17(12-26-6-3-7-27(9-8-26)21-23-4-2-5-24-21)25-20(30-14)15-10-18-19(11-16(15)22)29-13-28-18/h2,4-5,10-11H,3,6-9,12-13H2,1H3
• InChIKey: UKKLDDOBFVBNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.28
• LOG S: -3.27
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7

JChem

• LogD (pH = 5.5): 1.0681653
• LogD (pH = 7.4): 2.6524105
• Log P: 2.9430907
• Molar Refractivity: 123.6352 cm^3
• Polarizability: 43.52403 Å^3
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0