N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 845407
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c1(nc(cs1)CNC(=O)C1c2c(CC1)cccc2)N1CCCC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H21N3OS/c22-17(16-8-7-13-5-1-2-6-15(13)16)19-11-14-12-23-18(20-14)21-9-3-4-10-21/h1-2,5-6,12,16H,3-4,7-11H2,(H,19,22)
• InChIKey: WNVNJRAEZHUGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.891477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2828598
• LogD (pH = 7.4): 3.2832336
• Log P: 3.2832384
• Molar Refractivity: 92.6397 cm^3
• Polarizability: 35.148396 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.51
• LOG S: -2.88
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4