5-(4-methyl-1,4-diazepane-1-carbonyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 784938
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCN(CCC1)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)N1CCCN(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-22-9-2-10-23(12-11-22)19(26)14-3-8-18-17(13-14)21-20(27)24(18)15-4-6-16(25)7-5-15/h3,8,13,15-16,25H,2,4-7,9-12H2,1H3,(H,21,27)/t15-,16-
• InChIKey: XTJNRNVXGVAOIY-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methyl-1,4-diazepane-1-carbonyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(4-methyl-1,4-diazepane-1-carbonyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(trans-4-hydroxycyclohexyl)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4944332
• LogD (pH = 7.4): 0.24215801
• Log P: 0.8080325
• Molar Refractivity: 105.5817 cm^3
• Polarizability: 39.398865 Å^3
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -2.41
• Polar Surface Area: 81.57 Å^2
• Rotatable Bonds: 2