4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-ol

• ChemBase ID: 475549
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C17H27N3O3/c1-19(2)12-17(22)8-5-10-20(11-9-17)16(21)15-13-6-3-4-7-14(13)23-18-15/h22H,3-12H2,1-2H3
• InChIKey: PXXVJRPLPWAHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2597606
• LogD (pH = 7.4): -0.7510051
• Log P: 1.0158173
• Molar Refractivity: 89.7911 cm^3
• Polarizability: 33.661865 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -2.65
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3