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

• ChemBase ID: 597135
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: n1c(csc1)CCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1ncsc1)O)CC
• InChI: InChI=1S/C20H31N3O3S/c1-4-23(5-2)12-18(24)13-26-19-7-6-16(10-20(19)25-3)11-21-9-8-17-14-27-15-22-17/h6-7,10,14-15,18,21,24H,4-5,8-9,11-13H2,1-3H3
• InChIKey: UCGXTRUZRRJRFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079086
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.3970284
• LogD (pH = 7.4): -1.6064496
• Log P: 2.0199282
• Molar Refractivity: 109.7094 cm^3
• Polarizability: 42.895107 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.94
• LOG S: -2.36
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 9