N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 365311
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O2S/c23-19(17-12-20-18(25-17)13-22-9-3-4-10-22)21-11-15-8-7-14-5-1-2-6-16(14)24-15/h1-2,5-6,12,15H,3-4,7-11,13H2,(H,21,23)/t15-/m1/s1
• InChIKey: GSWMSIHCOUMLIM-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.435985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3889117
• LogD (pH = 7.4): 2.3936205
• Log P: 2.447429
• Molar Refractivity: 98.5693 cm^3
• Polarizability: 37.803596 Å^3
• Polar Surface Area: 54.46 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: 2.84
• LOG S: -4.23
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5