1-[2-methoxy-4-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 865628
• Molecular Formular: C22H35N3O3S
• Molecular Mass: 421.5966
• Monoisotopic Mass: 421.239913
• SMILES: n1c(c(sc1)CCCNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(CNCCCc2scnc2C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H35N3O3S/c1-16(2)25(4)13-19(26)14-28-20-9-8-18(11-21(20)27-5)12-23-10-6-7-22-17(3)24-15-29-22/h8-9,11,15-16,19,23,26H,6-7,10,12-14H2,1-5H3
• InChIKey: ZHLYDEPFPAJMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-4-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07912
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.739459
• LogD (pH = 7.4): -1.2547461
• Log P: 2.75825
• Molar Refractivity: 119.088 cm^3
• Polarizability: 46.495 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: 2.55
• LOG S: -3.15
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 11