N-{[5-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase ID: 675304
• Molecular Formular: C18H33N3O3S
• Molecular Mass: 371.53792
• Monoisotopic Mass: 371.22426293
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(CCN1CCCCCC1)CC)C)C
• Canonical SMILES: CCN(Cc1ccc(o1)CN(S(=O)(=O)C)C)CCN1CCCCCC1
• InChI: InChI=1S/C18H33N3O3S/c1-4-20(13-14-21-11-7-5-6-8-12-21)16-18-10-9-17(24-18)15-19(2)25(3,22)23/h9-10H,4-8,11-16H2,1-3H3
• InChIKey: MNSASNRLMSHHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{[5-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• Synonyms: N-[(5-{[(2-azepan-1-ylethyl)(ethyl)amino]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2851632
• LogD (pH = 7.4): -0.8705406
• Log P: 1.2286075
• Molar Refractivity: 102.7947 cm^3
• Polarizability: 40.60759 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -3.14
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 8