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

• ChemBase ID: 668874
• Molecular Formular: C21H33N3O3S
• Molecular Mass: 407.57002
• Monoisotopic Mass: 407.22426293
• SMILES: n1c(c(sc1)CCNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCc1scnc1C
• InChI: InChI=1S/C21H33N3O3S/c1-15(2)24(4)12-18(25)13-27-20-10-17(6-7-19(20)26-5)11-22-9-8-21-16(3)23-14-28-21/h6-7,10,14-15,18,22,25H,8-9,11-13H2,1-5H3
• InChIKey: SAFQHDSIQBNBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079114
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.145113
• LogD (pH = 7.4): -1.4787544
• Log P: 2.3136814
• Molar Refractivity: 114.4434 cm^3
• Polarizability: 44.654892 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: 2.17
• LOG S: -2.77
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10