1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1,4-diazepane

• ChemBase ID: 657581
• Molecular Formular: C22H32N4O3S
• Molecular Mass: 432.57948
• Monoisotopic Mass: 432.2195119
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(c2ccccc2)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H32N4O3S/c1-29-15-14-26-21(16-23-22(26)30(27,28)18-19-8-9-19)17-24-10-5-11-25(13-12-24)20-6-3-2-4-7-20/h2-4,6-7,16,19H,5,8-15,17-18H2,1H3
• InChIKey: YWHGQQLPYMIVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1,4-diazepane
• IUPAC Traditional name: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-phenyl-1,4-diazepane
• Synonyms: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6851431
• LogD (pH = 7.4): 2.1381001
• Log P: 2.1483989
• Molar Refractivity: 120.1231 cm^3
• Polarizability: 46.658985 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.23
• LOG S: -1.68
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8