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

• ChemBase ID: 499157
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: n1c(sc(c1C)C)CNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H20N2O3S/c1-10-11(2)23-16(19-10)8-18-17(20)13-6-12-4-5-14(21-3)7-15(12)22-9-13/h4-5,7,13H,6,8-9H2,1-3H3,(H,18,20)
• InChIKey: VMZFJZFZKRBVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1708083
• LogD (pH = 7.4): 2.171401
• Log P: 2.1714091
• Molar Refractivity: 88.4956 cm^3
• Polarizability: 34.12785 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.9
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4