5-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione

• ChemBase ID: 558450
• Molecular Formular: C16H18ClN3O4
• Molecular Mass: 351.78482
• Monoisotopic Mass: 351.09858375
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl)C)C
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C16H18ClN3O4/c1-18-12(15(22)19(2)16(18)23)8-14(21)20-5-6-24-13-4-3-11(17)7-10(13)9-20/h3-4,7,12H,5-6,8-9H2,1-2H3
• InChIKey: XSYUACCCKQBVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
• Synonyms: 5-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-1,3-dimethyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.17326
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.56381506
• LogD (pH = 7.4): 0.563815
• Log P: 0.5638151
• Molar Refractivity: 86.896 cm^3
• Polarizability: 33.577694 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.37
• LOG S: -2.08
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2