N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 502004
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: n1c(c(sc1CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12-13(2)25-17(21-12)8-5-9-20-19(22)15-10-14-6-4-7-16(23-3)18(14)24-11-15/h4,6-7,15H,5,8-11H2,1-3H3,(H,20,22)
• InChIKey: NMKOWZZBUAGFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-8-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6958458
• LogD (pH = 7.4): 2.6970675
• Log P: 2.6970832
• Molar Refractivity: 97.95 cm^3
• Polarizability: 37.799625 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: 3.08
• LOG S: -4.46
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6