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

• ChemBase ID: 790608
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: n1c(scc1CCCNC(=O)C1Cc2c(OC1)cccc2)N
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCc1csc(n1)N
• InChI: InChI=1S/C16H19N3O2S/c17-16-19-13(10-22-16)5-3-7-18-15(20)12-8-11-4-1-2-6-14(11)21-9-12/h1-2,4,6,10,12H,3,5,7-9H2,(H2,17,19)(H,18,20)
• InChIKey: BKXBEDYDPZSDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.191944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8788744
• LogD (pH = 7.4): 1.9403069
• Log P: 1.9411529
• Molar Refractivity: 86.1635 cm^3
• Polarizability: 32.894203 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -2.98
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5