N-(cyclobutylmethyl)-7-acetamido-N-(oxolan-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 862066
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(CC1OCCC1)CC1CCC1)c2)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C27H33N5O3/c1-19(33)30-25-15-21(27(34)32(16-20-6-4-7-20)17-23-9-5-13-35-23)14-24-26(25)31(18-29-24)12-10-22-8-2-3-11-28-22/h2-3,8,11,14-15,18,20,23H,4-7,9-10,12-13,16-17H2,1H3,(H,30,33)
• InChIKey: DEZXRKPZVTYSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclobutylmethyl)-7-acetamido-N-(oxolan-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(cyclobutylmethyl)-7-acetamido-N-(oxolan-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-(acetylamino)-N-(cyclobutylmethyl)-1-[2-(2-pyridinyl)ethyl]-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1637995
• LogD (pH = 7.4): 2.4825606
• Log P: 2.487903
• Molar Refractivity: 135.0306 cm^3
• Polarizability: 52.232388 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.02
• LOG S: -5.68
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9