3-(2H-1,3-benzodioxol-5-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)propan-1-one

• ChemBase ID: 376002
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(O)CNCC1
• Canonical SMILES: OC1CNCCN(C1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H20N2O4/c18-12-8-16-5-6-17(9-12)15(19)4-2-11-1-3-13-14(7-11)21-10-20-13/h1,3,7,12,16,18H,2,4-6,8-10H2
• InChIKey: LVXUAOPEPSRKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)propan-1-one
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2924821
• LogD (pH = 7.4): -0.55896014
• Log P: 0.15294245
• Molar Refractivity: 76.067 cm^3
• Polarizability: 30.180544 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -1.84
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3