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

• ChemBase ID: 479191
• Molecular Formular: C22H32N2O3S
• Molecular Mass: 404.56608
• Monoisotopic Mass: 404.21336389
• SMILES: c12c(scc2)CCN(C1)Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCc2c(C1)ccs2)O)CC
• InChI: InChI=1S/C22H32N2O3S/c1-4-23(5-2)15-19(25)16-27-20-7-6-17(12-21(20)26-3)13-24-10-8-22-18(14-24)9-11-28-22/h6-7,9,11-12,19,25H,4-5,8,10,13-16H2,1-3H3
• InChIKey: KUOGNHRPSTVBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9065299
• LogD (pH = 7.4): 1.1810973
• Log P: 3.3784685
• Molar Refractivity: 115.9284 cm^3
• Polarizability: 44.879795 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -2.3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6