N-benzyl-N-(cyclopropylmethyl)-5-acetamido-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 406689
• Molecular Formular: C29H31N5O3
• Molecular Mass: 497.58814
• Monoisotopic Mass: 497.24268988
• SMILES: n1(c(nc2c1c(C(=O)N(CC1CC1)Cc1ccccc1)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N(Cc1ccccc1)CC1CC1)c1ccccn1
• InChI: InChI=1S/C29H31N5O3/c1-20(35)31-23-16-24(29(36)33(19-22-11-12-22)18-21-8-4-3-5-9-21)27-26(17-23)32-28(34(27)14-15-37-2)25-10-6-7-13-30-25/h3-10,13,16-17,22H,11-12,14-15,18-19H2,1-2H3,(H,31,35)
• InChIKey: LZBPLEZREOHUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(cyclopropylmethyl)-5-acetamido-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-benzyl-N-(cyclopropylmethyl)-6-acetamido-3-(2-methoxyethyl)-2-(pyridin-2-yl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-N-benzyl-N-(cyclopropylmethyl)-1-(2-methoxyethyl)-2-(2-pyridinyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.669868
• LogD (pH = 7.4): 3.6699052
• Log P: 3.669906
• Molar Refractivity: 153.7708 cm^3
• Polarizability: 55.955467 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.84
• LOG S: -6.12
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9