2,2-dimethyl-N-{5-methyl-3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}propanamide

• ChemBase ID: 835680
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cc(sc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-11-9-15(25-21-11)14-7-6-8-22(14)17(23)13-10-12(2)26-16(13)20-18(24)19(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,20,24)
• InChIKey: REONKEDLXYHTKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{5-methyl-3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-{5-methyl-3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}propanamide
• Synonyms: 2,2-dimethyl-N-(5-methyl-3-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.357834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1567283
• LogD (pH = 7.4): 4.1562834
• Log P: 4.1567383
• Molar Refractivity: 102.552 cm^3
• Polarizability: 38.03618 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.42
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4