7-[2-(3-chlorophenyl)-1H-imidazol-1-yl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 695377
• Molecular Formular: C18H14ClN3O2
• Molecular Mass: 339.77566
• Monoisotopic Mass: 339.07745438
• SMILES: n1(c(ncc1)c1cc(Cl)ccc1)c1cc2c(N(C(=O)CO2)C)cc1
• Canonical SMILES: Clc1cccc(c1)c1nccn1c1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C18H14ClN3O2/c1-21-15-6-5-14(10-16(15)24-11-17(21)23)22-8-7-20-18(22)12-3-2-4-13(19)9-12/h2-10H,11H2,1H3
• InChIKey: GIMWAOZMQKDETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3-chlorophenyl)-1H-imidazol-1-yl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-[2-(3-chlorophenyl)imidazol-1-yl]-4-methyl-2H-1,4-benzoxazin-3-one
• Synonyms: 7-[2-(3-chlorophenyl)-1H-imidazol-1-yl]-4-methyl-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.604301
• LogD (pH = 7.4): 3.0009131
• Log P: 3.0106595
• Molar Refractivity: 111.7958 cm^3
• Polarizability: 36.208 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.26
• LOG S: -5.32
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2