N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 313572
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: n1c(scc1CCNC(=O)C1Cc2c(OC1)cccc2)C(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H22N2O2S/c1-12(2)18-20-15(11-23-18)7-8-19-17(21)14-9-13-5-3-4-6-16(13)22-10-14/h3-6,11-12,14H,7-10H2,1-2H3,(H,19,21)
• InChIKey: NKTBZFOIYUTJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.241699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1625695
• LogD (pH = 7.4): 3.1637397
• Log P: 3.1637545
• Molar Refractivity: 90.8769 cm^3
• Polarizability: 35.3468 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.06
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5