3-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 635258
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCc1scnc1C
• InChI: InChI=1S/C19H23N3O2S/c1-13-17(25-12-21-13)5-6-18(23)22-8-7-15(11-22)9-14-3-2-4-16(10-14)19(20)24/h2-4,10,12,15H,5-9,11H2,1H3,(H2,20,24)
• InChIKey: OELXCHNFDUZLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8180238
• LogD (pH = 7.4): 1.8183537
• Log P: 1.8183578
• Molar Refractivity: 99.1072 cm^3
• Polarizability: 37.513004 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.2
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 6