N-(3-hydroxypropyl)-2-(morpholin-4-yl)-6-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pyridine-3-carboxamide

• ChemBase ID: 497479
• Molecular Formular: C25H25N3O3S
• Molecular Mass: 447.5493
• Monoisotopic Mass: 447.16166268
• SMILES: c1(nc(c2c3sc4c(c3ccc2)cccc4)ccc1C(=O)NCCCO)N1CCOCC1
• Canonical SMILES: OCCCNC(=O)c1ccc(nc1N1CCOCC1)c1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C25H25N3O3S/c29-14-4-11-26-25(30)20-9-10-21(27-24(20)28-12-15-31-16-13-28)19-7-3-6-18-17-5-1-2-8-22(17)32-23(18)19/h1-3,5-10,29H,4,11-16H2,(H,26,30)
• InChIKey: CNPZKJQGEKPZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-(morpholin-4-yl)-6-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-(morpholin-4-yl)-6-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pyridine-3-carboxamide
• Synonyms: 6-dibenzo[b,d]thien-4-yl-N-(3-hydroxypropyl)-2-(4-morpholinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.237429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6707456
• LogD (pH = 7.4): 3.6882043
• Log P: 3.6884317
• Molar Refractivity: 127.1891 cm^3
• Polarizability: 51.548946 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.14
• LOG S: -6.28
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6