N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 335579
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCN2Cc3c(OC(C2)CCCC)cccc3)ccc1
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2cccc(c2)N2CCNC2=O)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H32N4O3/c1-2-3-10-22-18-28(17-20-7-4-5-11-23(20)32-22)14-12-26-24(30)19-8-6-9-21(16-19)29-15-13-27-25(29)31/h4-9,11,16,22H,2-3,10,12-15,17-18H2,1H3,(H,26,30)(H,27,31)
• InChIKey: LIXISPNBPGFYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.581441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2759864
• LogD (pH = 7.4): 2.8394783
• Log P: 3.1101003
• Molar Refractivity: 124.8871 cm^3
• Polarizability: 47.92506 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.99
• LOG S: -5.68
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6