{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase ID: 600465
• Molecular Formular: C21H35N5O3S
• Molecular Mass: 437.5993
• Monoisotopic Mass: 437.24606101
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1n(ccn1)CC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C21H35N5O3S/c1-4-25-12-11-22-20(25)17-24(2)16-18-15-23-21(26(18)13-14-29-3)30(27,28)19-9-7-5-6-8-10-19/h11-12,15,19H,4-10,13-14,16-17H2,1-3H3
• InChIKey: PUSWUZWMZSJWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC Traditional name: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• Synonyms: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6808965
• LogD (pH = 7.4): 2.2080657
• Log P: 2.225304
• Molar Refractivity: 118.839 cm^3
• Polarizability: 46.67557 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.1
• LOG S: -1.55
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 8