6-methoxy-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 477563
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: c1(c(scn1)CNC(=O)C1Cc2c(OC1)ccc(c2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C21H20N2O3S/c1-25-17-7-8-18-15(10-17)9-16(12-26-18)21(24)22-11-19-20(23-13-27-19)14-5-3-2-4-6-14/h2-8,10,13,16H,9,11-12H2,1H3,(H,22,24)
• InChIKey: OOJMYUJOPIDFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 6-methoxy-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 6-methoxy-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.961794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4864967
• LogD (pH = 7.4): 3.4865265
• Log P: 3.486527
• Molar Refractivity: 104.0691 cm^3
• Polarizability: 41.519592 Å^3
• Polar Surface Area: 60.45 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: 3.61
• LOG S: -5.06
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5