1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 626249
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O3/c1-18-7-8-21(14-19(18)2)30-17-22-15-23(26-31-22)24(29)28-11-5-10-27(12-13-28)16-20-6-3-4-9-25-20/h3-4,6-9,14-15H,5,10-13,16-17H2,1-2H3
• InChIKey: FDQRVHBGRDISGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(2-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2206953
• LogD (pH = 7.4): 3.0017002
• Log P: 3.0306315
• Molar Refractivity: 119.8845 cm^3
• Polarizability: 45.33436 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.53
• LOG S: -3.7
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6