N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 487881
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c12n(cc(n1)CCNC(=O)C1Cc3c(OC1)cc(cc3)OC)ccs2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H19N3O3S/c1-23-15-3-2-12-8-13(11-24-16(12)9-15)17(22)19-5-4-14-10-21-6-7-25-18(21)20-14/h2-3,6-7,9-10,13H,4-5,8,11H2,1H3,(H,19,22)
• InChIKey: NHGJWONIWOXYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.985679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7813184
• LogD (pH = 7.4): 1.8004589
• Log P: 1.8007085
• Molar Refractivity: 105.944 cm^3
• Polarizability: 36.3237 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.33
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5