N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 387103
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n1c([nH]c2c1cc(C(=O)N[C@@H](CC1CCCCC1)CO)cc2)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc2c(c1)nc([nH]2)CO)CC1CCCCC1
• InChI: InChI=1S/C18H25N3O3/c22-10-14(8-12-4-2-1-3-5-12)19-18(24)13-6-7-15-16(9-13)21-17(11-23)20-15/h6-7,9,12,14,22-23H,1-5,8,10-11H2,(H,19,24)(H,20,21)/t14-/m0/s1
• InChIKey: WGSRWPVVAYPVCD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(1S)-2-cyclohexyl-1-(hydroxymethyl)ethyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.702299
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.4783428
• LogD (pH = 7.4): 1.4898589
• Log P: 1.4902003
• Molar Refractivity: 91.472 cm^3
• Polarizability: 36.400406 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.76
• LOG S: -3.12
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 6