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

• ChemBase ID: 579009
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: C1(C(=O)N(CCc2c(ncs2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H20N2O2S/c1-12-16(22-11-18-12)7-8-19(2)17(20)14-9-13-5-3-4-6-15(13)21-10-14/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: JOVSGBYGGCVIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.31
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.11

JChem

• Molar Refractivity: 87.1953 cm^3
• Polarizability: 33.50691 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.254502
• LogD (pH = 7.4): 2.2548258
• Log P: 2.25483