N-(2-{[1-(3-methoxyphenyl)propan-2-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase ID: 714369
• Molecular Formular: C14H24N2O3S
• Molecular Mass: 300.41696
• Monoisotopic Mass: 300.15076364
• SMILES: S(=O)(=O)(N(CCNC(Cc1cc(OC)ccc1)C)C)C
• Canonical SMILES: COc1cccc(c1)CC(NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C14H24N2O3S/c1-12(15-8-9-16(2)20(4,17)18)10-13-6-5-7-14(11-13)19-3/h5-7,11-12,15H,8-10H2,1-4H3
• InChIKey: WMLCRAXMHXESRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-(3-methoxyphenyl)propan-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(2-{[1-(3-methoxyphenyl)propan-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• Synonyms: N-(2-{[2-(3-methoxyphenyl)-1-methylethyl]amino}ethyl)-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2045076
• LogD (pH = 7.4): -0.7125987
• Log P: 0.81973726
• Molar Refractivity: 80.8343 cm^3
• Polarizability: 32.499847 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -1.95
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7