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

• ChemBase ID: 558904
• Molecular Formular: C20H19N3O2S
• Molecular Mass: 365.44876
• Monoisotopic Mass: 365.11979786
• SMILES: c1(nc(cs1)CCNC(=O)c1cc2c(OCCC2)cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C20H19N3O2S/c24-19(15-5-6-18-14(11-15)4-2-10-25-18)22-9-7-17-13-26-20(23-17)16-3-1-8-21-12-16/h1,3,5-6,8,11-13H,2,4,7,9-10H2,(H,22,24)
• InChIKey: JAISSWCECROYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]chromane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8711362
• LogD (pH = 7.4): 2.883042
• Log P: 2.8831964
• Molar Refractivity: 111.3498 cm^3
• Polarizability: 38.98872 Å^3
• Polar Surface Area: 64.11 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: 2.73
• LOG S: -4.2
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5