1-methyl-4-[4-(1,3-oxazol-5-yl)benzoyl]-1,4-diazepan-6-ol

• ChemBase ID: 629628
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N1(C(=O)c2ccc(c3ocnc3)cc2)CC(CN(CC1)C)O
• Canonical SMILES: OC1CN(C)CCN(C1)C(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C16H19N3O3/c1-18-6-7-19(10-14(20)9-18)16(21)13-4-2-12(3-5-13)15-8-17-11-22-15/h2-5,8,11,14,20H,6-7,9-10H2,1H3
• InChIKey: VMWTZXDFMQFFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[4-(1,3-oxazol-5-yl)benzoyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-methyl-4-[4-(1,3-oxazol-5-yl)benzoyl]-1,4-diazepan-6-ol
• Synonyms: 1-methyl-4-[4-(1,3-oxazol-5-yl)benzoyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9130034
• LogD (pH = 7.4): -0.31184205
• Log P: -0.002859251
• Molar Refractivity: 82.6655 cm^3
• Polarizability: 32.560158 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.7
• LOG S: -2.11
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 2