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

• ChemBase ID: 494710
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: n1c(scc1CN(C(=O)C1Cc2c(OC1)cccc2)C)C(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H22N2O2S/c1-12(2)17-19-15(11-23-17)9-20(3)18(21)14-8-13-6-4-5-7-16(13)22-10-14/h4-7,11-12,14H,8-10H2,1-3H3
• InChIKey: VDNQCRVMHXCGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1498234
• LogD (pH = 7.4): 3.1504104
• Log P: 3.1504178
• Molar Refractivity: 91.0742 cm^3
• Polarizability: 35.345768 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -3.98
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4