2-[2-(6-chloro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase ID: 839196
• Molecular Formular: C18H17ClN4O3
• Molecular Mass: 372.80558
• Monoisotopic Mass: 372.0989181
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(C(=O)c2cc(=O)c(c[nH]2)OC)CCC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C18H17ClN4O3/c1-26-16-9-20-13(8-15(16)24)18(25)23-6-2-3-14(23)17-21-11-5-4-10(19)7-12(11)22-17/h4-5,7-9,14H,2-3,6H2,1H3,(H,20,24)(H,21,22)
• InChIKey: NDIDDYVYWAYMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-chloro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-[2-(5-chloro-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• Synonyms: 2-{[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]carbonyl}-5-methoxypyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.222414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6176435
• LogD (pH = 7.4): 1.7059567
• Log P: 1.7134869
• Molar Refractivity: 98.1971 cm^3
• Polarizability: 37.961605 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -3.29
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 3