2-{[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 782931
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c12nc([nH]c1CCCNC2=O)CSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCc1[nH]c2c(n1)C(=O)NCCC2)C
• InChI: InChI=1S/C16H22N4O2S/c1-20(2)8-11-5-6-12(22-11)9-23-10-14-18-13-4-3-7-17-16(21)15(13)19-14/h5-6H,3-4,7-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: GETVFRXJAVVWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-{[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]methyl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-{[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]methyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.911409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8471752
• LogD (pH = 7.4): -0.07764124
• Log P: 0.3233568
• Molar Refractivity: 93.1058 cm^3
• Polarizability: 35.04897 Å^3
• Polar Surface Area: 74.16 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: 1.26
• LOG S: -2.71
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6