5-chloro-3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 353270
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cccc4C)CCC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H17ClN4O2/c1-10-4-2-5-13-15(10)22-16(21-13)14-6-3-7-23(14)18(25)12-8-11(19)9-20-17(12)24/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,20,24)(H,21,22)
• InChIKey: VHUBUVBXSXNKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-chloro-3-{[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.236178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7674781
• LogD (pH = 7.4): 1.9593459
• Log P: 1.9681839
• Molar Refractivity: 95.629 cm^3
• Polarizability: 37.135906 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.48
• LOG S: -2.21
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2