1-(azepan-1-yl)-3-(3-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 411674
• Molecular Formular: C25H37N3O2S
• Molecular Mass: 443.64518
• Monoisotopic Mass: 443.26064844
• SMILES: n1c(sc2c1CCCC2)CN(Cc1cc(OCC(CN2CCCCCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C25H37N3O2S/c1-27(18-25-26-23-11-4-5-12-24(23)31-25)16-20-9-8-10-22(15-20)30-19-21(29)17-28-13-6-2-3-7-14-28/h8-10,15,21,29H,2-7,11-14,16-19H2,1H3
• InChIKey: WBCBQVFZEAOLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-(3-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-(3-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-(3-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4650833
• LogD (pH = 7.4): 2.3351052
• Log P: 4.3552575
• Molar Refractivity: 127.933 cm^3
• Polarizability: 49.884 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.62
• LOG S: -4.02
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9