5-(2-methoxyacetamido)-N-[(3S)-2-oxoazepan-3-yl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 765383
• Molecular Formular: C25H29N5O4
• Molecular Mass: 463.52886
• Monoisotopic Mass: 463.22195443
• SMILES: c1(C(=O)N[C@@H]2C(=O)NCCCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N[C@H]1CCCCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O4/c1-34-15-22(31)28-18-13-19(24(32)29-20-9-5-6-11-26-25(20)33)23-21(14-18)27-16-30(23)12-10-17-7-3-2-4-8-17/h2-4,7-8,13-14,16,20H,5-6,9-12,15H2,1H3,(H,26,33)(H,28,31)(H,29,32)/t20-/m0/s1
• InChIKey: GHBDRGOXMXSZMF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyacetamido)-N-[(3S)-2-oxoazepan-3-yl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-(2-methoxyacetamido)-N-[(3S)-2-oxoazepan-3-yl]-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(methoxyacetyl)amino]-N-[(3S)-2-oxo-3-azepanyl]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3557625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5223545
• LogD (pH = 7.4): 1.5902944
• Log P: 1.5912588
• Molar Refractivity: 129.2151 cm^3
• Polarizability: 49.551517 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.47
• LOG S: -4.33
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 7