N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 729997
• Molecular Formular: C23H21N3O3S
• Molecular Mass: 419.49614
• Monoisotopic Mass: 419.13036255
• SMILES: n12c(nc(c2)c2c(OC)cccc2)scc1C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C23H21N3O3S/c1-28-21-9-5-3-7-17(21)18-13-26-19(14-30-23(26)25-18)22(27)24-12-16-11-10-15-6-2-4-8-20(15)29-16/h2-9,13-14,16H,10-12H2,1H3,(H,24,27)/t16-/m1/s1
• InChIKey: FJPVMHOXETZRRI-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8499274
• LogD (pH = 7.4): 3.85123
• Log P: 3.8512466
• Molar Refractivity: 126.7254 cm^3
• Polarizability: 45.11555 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: 5
• H Donor: 1
• Log P: 4.53
• LOG S: -6.99
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4