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

• ChemBase ID: 676524
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: n1c(scc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)N
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C16H19N3O3S/c1-21-13-4-2-3-10-7-11(8-22-14(10)13)15(20)18-6-5-12-9-23-16(17)19-12/h2-4,9,11H,5-8H2,1H3,(H2,17,19)(H,18,20)
• InChIKey: NVUSHWPTXVNVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.984771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4357725
• LogD (pH = 7.4): 1.4940215
• Log P: 1.4948205
• Molar Refractivity: 87.8717 cm^3
• Polarizability: 33.601727 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.56
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 5