N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 850751
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: n1c(sc2c1CCC2)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H22N2O3S/c1-23-15-6-2-4-12-10-13(11-24-18(12)15)19(22)20-9-8-17-21-14-5-3-7-16(14)25-17/h2,4,6,13H,3,5,7-11H2,1H3,(H,20,22)
• InChIKey: FCENHRAHWDKJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-8-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.099189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.644436
• LogD (pH = 7.4): 2.645222
• Log P: 2.645232
• Molar Refractivity: 95.9427 cm^3
• Polarizability: 37.079494 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.09
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5