2-[2-(4-methoxyphenyl)ethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 841929
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c([nH]c(n1)CCc1ccc(cc1)OC)CC(CNC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1)CCc1[nH]c2c(n1)C(=O)NCC(C2)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-18(2)10-14-16(17(22)19-11-18)21-15(20-14)9-6-12-4-7-13(23-3)8-5-12/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: RREZTMRPKLMRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)ethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)ethyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[2-(4-methoxyphenyl)ethyl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.538474
• LogD (pH = 7.4): 2.5495446
• Log P: 2.5507689
• Molar Refractivity: 89.6545 cm^3
• Polarizability: 34.10167 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.0
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4