1-[2-methoxy-5-({[3-(propan-2-yloxy)propyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 771591
• Molecular Formular: C21H38N2O4
• Molecular Mass: 382.53742
• Monoisotopic Mass: 382.28315771
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCCCOC(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCCOC(C)C
• InChI: InChI=1S/C21H38N2O4/c1-16(2)23(5)14-19(24)15-27-21-12-18(8-9-20(21)25-6)13-22-10-7-11-26-17(3)4/h8-9,12,16-17,19,22,24H,7,10-11,13-15H2,1-6H3
• InChIKey: SHZVYJLUCJZHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-({[3-(propan-2-yloxy)propyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-(5-{[(3-isopropoxypropyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]propan-2-ol
• Synonyms: 1-(5-{[(3-isopropoxypropyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079117
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.3181696
• LogD (pH = 7.4): -1.7571371
• Log P: 2.164312
• Molar Refractivity: 110.4577 cm^3
• Polarizability: 43.665638 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.47
• LOG S: -2.37
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 11