7-(3-methoxyphenyl)-2-[3-(pyrrolidin-1-yl)propyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 612419
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12c([nH]c(n1)CCCN1CCCC1)CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)CCCN1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-17-7-4-6-15(12-17)16-13-18-20(21(26)22-14-16)24-19(23-18)8-5-11-25-9-2-3-10-25/h4,6-7,12,16H,2-3,5,8-11,13-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: ICJOVZLQOHEDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-methoxyphenyl)-2-[3-(pyrrolidin-1-yl)propyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7-(3-methoxyphenyl)-2-[3-(pyrrolidin-1-yl)propyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.479806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5346963
• LogD (pH = 7.4): -0.18943419
• Log P: 1.6568669
• Molar Refractivity: 106.4529 cm^3
• Polarizability: 40.423164 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.74
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6