1-(azocan-1-yl)-3-(2-methoxy-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol

• ChemBase ID: 855809
• Molecular Formular: C25H36N2O3S
• Molecular Mass: 444.62994
• Monoisotopic Mass: 444.24466402
• SMILES: c12c(scc2)CCN(C1)Cc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C25H36N2O3S/c1-29-23-8-7-20(16-27-13-9-25-21(17-27)10-14-31-25)15-24(23)30-19-22(28)18-26-11-5-3-2-4-6-12-26/h7-8,10,14-15,22,28H,2-6,9,11-13,16-19H2,1H3
• InChIKey: BAOGVFBCVGCISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-(2-methoxy-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-(2-methoxy-5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-2-methoxyphenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90667474
• LogD (pH = 7.4): 2.0857267
• Log P: 4.404356
• Molar Refractivity: 127.7752 cm^3
• Polarizability: 49.676052 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.93
• LOG S: -3.3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7