6-chloro-2-{1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 321779
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)Cl)CCC2)c(ocn1)C(C)C
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C18H19ClN4O2/c1-10(2)16-15(20-9-25-16)18(24)23-7-3-4-14(23)17-21-12-6-5-11(19)8-13(12)22-17/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,21,22)
• InChIKey: GMYLHMFTZTWYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-[1-(5-isopropyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-{1-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]pyrrolidin-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.028524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8959682
• LogD (pH = 7.4): 2.9902835
• Log P: 2.9917326
• Molar Refractivity: 94.3537 cm^3
• Polarizability: 37.02722 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.06
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3