N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide

• ChemBase ID: 613939
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(sc2=NCCn2c1C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1sc2=NCCn2c1C
• InChI: InChI=1S/C18H21N3O3S/c1-11-16(25-18-19-6-7-21(11)18)17(22)20-9-12-8-13-4-3-5-14(23-2)15(13)24-10-12/h3-5,12H,6-10H2,1-2H3,(H,20,22)
• InChIKey: PAZAYEFGRZWVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.880642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1277556
• LogD (pH = 7.4): 1.2129546
• Log P: 1.2141576
• Molar Refractivity: 99.8961 cm^3
• Polarizability: 37.540886 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.96
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4