N-[3-(1,3-benzothiazol-2-yl)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 340326
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: n1c(sc2c1cccc2)CCCNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N2O3S/c1-25-16-9-8-14-11-15(13-26-18(14)12-16)21(24)22-10-4-7-20-23-17-5-2-3-6-19(17)27-20/h2-3,5-6,8-9,12,15H,4,7,10-11,13H2,1H3,(H,22,24)
• InChIKey: KAYMEFLZYGBVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4011798
• LogD (pH = 7.4): 3.401284
• Log P: 3.4012854
• Molar Refractivity: 104.1645 cm^3
• Polarizability: 41.777023 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: 3.44
• LOG S: -4.93
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6