N-{5-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-7-yl}acetamide

• ChemBase ID: 666740
• Molecular Formular: C28H29N5O3
• Molecular Mass: 483.56156
• Monoisotopic Mass: 483.22703981
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)C)c2)CCc2ncccc2)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1
• InChI: InChI=1S/C28H29N5O3/c1-19(34)31-24-17-20(16-23-27(24)32(18-30-23)15-12-21-8-5-6-13-29-21)28(35)33-14-7-10-25(33)22-9-3-4-11-26(22)36-2/h3-6,8-9,11,13,16-18,25H,7,10,12,14-15H2,1-2H3,(H,31,34)
• InChIKey: YGZZTNLWMNQEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-7-yl}acetamide
• IUPAC Traditional name: N-{6-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-3-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazol-4-yl}acetamide
• Synonyms: N-{5-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazol-7-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.553168
• LogD (pH = 7.4): 2.8712041
• Log P: 2.8765345
• Molar Refractivity: 138.5199 cm^3
• Polarizability: 53.328403 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.35
• LOG S: -6.37
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6