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

• ChemBase ID: 370739
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: C1(C(=O)N(Cc2nc(sc2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O2S/c1-11-17-14(10-21-11)8-18(2)16(19)13-7-12-5-3-4-6-15(12)20-9-13/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: UUNMBRSEKHCGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9059132
• LogD (pH = 7.4): 1.9068834
• Log P: 1.9068958
• Molar Refractivity: 81.8728 cm^3
• Polarizability: 31.66986 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -3.03
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3