N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 857741
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H22N2O3S/c1-11-12(2)24-17(20-11)6-7-19-18(21)14-8-13-4-5-15(22-3)9-16(13)23-10-14/h4-5,9,14H,6-8,10H2,1-3H3,(H,19,21)
• InChIKey: JGDRKDWFNNWYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4072526
• LogD (pH = 7.4): 2.4084072
• Log P: 2.408422
• Molar Refractivity: 93.195 cm^3
• Polarizability: 35.962406 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.15
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5