N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 699899
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: n1c(c(sc1)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H22N2O3S/c1-12-17(24-11-20-12)5-6-18(21)19-9-13-7-14-3-4-15(22-2)8-16(14)23-10-13/h3-4,8,11,13H,5-7,9-10H2,1-2H3,(H,19,21)
• InChIKey: IRQGPOMAISGZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.165806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0253537
• LogD (pH = 7.4): 2.025683
• Log P: 2.025687
• Molar Refractivity: 93.3587 cm^3
• Polarizability: 36.04035 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.35
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6