2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(3-phenoxypropyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 474013
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCOc1ccccc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCCOc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-25-20-9-8-16(14-19(20)24-22(25)26-12-10-17(27)15-26)21(28)23-11-5-13-29-18-6-3-2-4-7-18/h2-4,6-9,14,17,27H,5,10-13,15H2,1H3,(H,23,28)/t17-/m0/s1
• InChIKey: QLEIDFOXQSEQOR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(3-phenoxypropyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(3-phenoxypropyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-(3-phenoxypropyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1507604
• LogD (pH = 7.4): 2.3094077
• Log P: 2.3118994
• Molar Refractivity: 112.0187 cm^3
• Polarizability: 43.424137 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.84
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7