1-[cyclohexyl(methyl)amino]-3-[4-({[2-(furan-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 331058
• Molecular Formular: C24H36N2O4
• Molecular Mass: 416.55364
• Monoisotopic Mass: 416.26750764
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1occc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(CNCCc2ccco2)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H36N2O4/c1-26(20-7-4-3-5-8-20)17-21(27)18-30-23-11-10-19(15-24(23)28-2)16-25-13-12-22-9-6-14-29-22/h6,9-11,14-15,20-21,25,27H,3-5,7-8,12-13,16-18H2,1-2H3
• InChIKey: KCHHUZMTXYTUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[4-({[2-(furan-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[4-({[2-(furan-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-[4-({[2-(2-furyl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.301023
• LogD (pH = 7.4): -0.8966874
• Log P: 3.2485118
• Molar Refractivity: 119.0971 cm^3
• Polarizability: 46.78496 Å^3
• Polar Surface Area: 67.1 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.75
• LOG S: -3.18
• Polar Surface Area: 67.1 Å^2
• Rotatable Bonds: 11