6-chloro-2-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 351218
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)Cl)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)Cl)C
• InChI: InChI=1S/C19H21ClN4O2/c1-11(2)8-13-10-17(26-23-13)19(25)24-7-3-4-16(24)18-21-14-6-5-12(20)9-15(14)22-18/h5-6,9-11,16H,3-4,7-8H2,1-2H3,(H,21,22)
• InChIKey: IXLHFGSRYAMNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-{1-[(3-isobutyl-5-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.028518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3292108
• LogD (pH = 7.4): 3.4235256
• Log P: 3.4249747
• Molar Refractivity: 99.5585 cm^3
• Polarizability: 38.864918 Å^3
• Polar Surface Area: 75.02 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: 1.77
• LOG S: -3.42
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4