1-{3-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one

• ChemBase ID: 362355
• Molecular Formular: C25H25N3O4S
• Molecular Mass: 463.5487
• Monoisotopic Mass: 463.1565773
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCNC1=O)c1ccc(s1)C
• InChI: InChI=1S/C25H25N3O4S/c1-16-6-7-22(33-16)18-12-19-15-27(10-11-32-23(19)21(14-18)31-2)24(29)17-4-3-5-20(13-17)28-9-8-26-25(28)30/h3-7,12-14H,8-11,15H2,1-2H3,(H,26,30)
• InChIKey: ZHVPCDGXXWLURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(3-{[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.39946
• LogD (pH = 7.4): 3.39946
• Log P: 3.39946
• Molar Refractivity: 127.1655 cm^3
• Polarizability: 49.231167 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -6.92
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3