1-benzyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-N,2-dimethyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 685327
• Molecular Formular: C28H37N5O2
• Molecular Mass: 475.62568
• Monoisotopic Mass: 475.29472545
• SMILES: n1(c2c(C(=O)N(CC3CN(CC3)CC)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CCN1CCC(C1)CN(C(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C)C
• InChI: InChI=1S/C28H37N5O2/c1-6-32-13-12-22(17-32)16-31(5)28(35)24-14-23(30-27(34)19(2)3)15-25-26(24)33(20(4)29-25)18-21-10-8-7-9-11-21/h7-11,14-15,19,22H,6,12-13,16-18H2,1-5H3,(H,30,34)
• InChIKey: UELAMMYFKYMWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-N,2-dimethyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-N,2-dimethyl-6-(2-methylpropanamido)-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-benzyl-N-[(1-ethyl-3-pyrrolidinyl)methyl]-5-(isobutyrylamino)-N,2-dimethyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -6.42
• Polar Surface Area: 70.47 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.318898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.034920063
• LogD (pH = 7.4): 1.7026101
• Log P: 3.5511458
• Molar Refractivity: 142.1726 cm^3
• Polarizability: 54.70643 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8