1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 859070
• Molecular Formular: C23H35N3O3S
• Molecular Mass: 433.6073
• Monoisotopic Mass: 433.239913
• SMILES: n1c(csc1)CCNCc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2cscn2)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C23H35N3O3S/c1-26(20-6-4-3-5-7-20)14-21(27)15-29-22-9-8-18(12-23(22)28-2)13-24-11-10-19-16-30-17-25-19/h8-9,12,16-17,20-21,24,27H,3-7,10-11,13-15H2,1-2H3
• InChIKey: CRPWSSWAVMRXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079433
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4341419
• LogD (pH = 7.4): -1.0030855
• Log P: 3.1055827
• Molar Refractivity: 121.2264 cm^3
• Polarizability: 47.688984 Å^3
• Polar Surface Area: 66.85 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: 2.91
• LOG S: -3.37
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 11