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

• ChemBase ID: 454195
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: n1c(c(sc1)CCNCc1c(cc(cc1)OC)OCC(CN1CCCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCCc1scnc1C
• InChI: InChI=1S/C21H31N3O3S/c1-16-21(28-15-23-16)7-8-22-12-17-5-6-19(26-2)11-20(17)27-14-18(25)13-24-9-3-4-10-24/h5-6,11,15,18,22,25H,3-4,7-10,12-14H2,1-2H3
• InChIKey: DLNSVWDSGXRODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07912
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.231968
• LogD (pH = 7.4): -1.1135392
• Log P: 1.9460958
• Molar Refractivity: 112.817 cm^3
• Polarizability: 43.928394 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.33
• LOG S: -2.59
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10