1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 343382
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: n1c(cco1)CN(Cc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(Cc1ccon1)C
• InChI: InChI=1S/C23H35N3O4/c1-25(15-19-11-12-30-24-19)14-18-9-10-22(23(13-18)28-3)29-17-21(27)16-26(2)20-7-5-4-6-8-20/h9-13,20-21,27H,4-8,14-17H2,1-3H3
• InChIKey: CGLGUIOPILZKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-(4-{[(3-isoxazolylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079428
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5188571
• LogD (pH = 7.4): 0.5707892
• Log P: 2.9573705
• Molar Refractivity: 118.0553 cm^3
• Polarizability: 45.97966 Å^3
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.69
• LOG S: -1.99
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 10