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

• ChemBase ID: 565561
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: n1c(scc1CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2)N
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H21N3O3S/c1-22-14-6-2-4-11-8-12(9-23-15(11)14)16(21)19-7-3-5-13-10-24-17(18)20-13/h2,4,6,10,12H,3,5,7-9H2,1H3,(H2,18,20)(H,19,21)
• InChIKey: MGXIZYSQROUSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.068302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7212031
• LogD (pH = 7.4): 1.7826356
• Log P: 1.7834817
• Molar Refractivity: 92.6267 cm^3
• Polarizability: 35.434338 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.05
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6