7-(2-methoxyacetamido)-N-[(5-oxopyrrolidin-2-yl)methyl]-1-(2-phenylethyl)-N-(propan-2-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 343949
• Molecular Formular: C27H33N5O4
• Molecular Mass: 491.58202
• Monoisotopic Mass: 491.25325456
• SMILES: C(=O)(c1cc2ncn(c2c(NC(=O)COC)c1)CCc1ccccc1)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C27H33N5O4/c1-18(2)32(15-21-9-10-24(33)29-21)27(35)20-13-22-26(23(14-20)30-25(34)16-36-3)31(17-28-22)12-11-19-7-5-4-6-8-19/h4-8,13-14,17-18,21H,9-12,15-16H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: CRUMAAGVFUSERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyacetamido)-N-[(5-oxopyrrolidin-2-yl)methyl]-1-(2-phenylethyl)-N-(propan-2-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-isopropyl-7-(2-methoxyacetamido)-N-[(5-oxopyrrolidin-2-yl)methyl]-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-isopropyl-7-[(methoxyacetyl)amino]-N-[(5-oxo-2-pyrrolidinyl)methyl]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.523629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8577315
• LogD (pH = 7.4): 1.9387124
• Log P: 1.9399115
• Molar Refractivity: 138.5475 cm^3
• Polarizability: 53.23015 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.17
• LOG S: -3.48
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 8