1-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazole-5-carbonyl}-1,4-diazepan-5-one

• ChemBase ID: 863310
• Molecular Formular: C20H18ClN3O3
• Molecular Mass: 383.82822
• Monoisotopic Mass: 383.10366913
• SMILES: n1c(oc2c1cc(C(=O)N1CCC(=O)NCC1)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H18ClN3O3/c21-15-4-1-13(2-5-15)11-19-23-16-12-14(3-6-17(16)27-19)20(26)24-9-7-18(25)22-8-10-24/h1-6,12H,7-11H2,(H,22,25)
• InChIKey: AUVFSJSNDSMTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazole-5-carbonyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazole-5-carbonyl}-1,4-diazepan-5-one
• Synonyms: 1-{[2-(4-chlorobenzyl)-1,3-benzoxazol-5-yl]carbonyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.66695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1395109
• LogD (pH = 7.4): 2.1395113
• Log P: 2.1395116
• Molar Refractivity: 101.0962 cm^3
• Polarizability: 39.57873 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.46
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3