N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 560158
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1n(ccn1)C)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C20H25N5O3/c1-23-10-9-21-18(23)12-24(2)19(27)13-3-8-17-16(11-13)22-20(28)25(17)14-4-6-15(26)7-5-14/h3,8-11,14-15,26H,4-7,12H2,1-2H3,(H,22,28)/t14-,15-
• InChIKey: NMVPUKKXCKPNPR-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(trans-4-hydroxycyclohexyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2550749
• LogD (pH = 7.4): 0.78612596
• Log P: 0.8037988
• Molar Refractivity: 106.4573 cm^3
• Polarizability: 39.424812 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -2.69
• Polar Surface Area: 96.15 Å^2
• Rotatable Bonds: 4