1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 519852
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)C)CC(CN(Cc2cc3c(OCCO3)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H22N2O4/c1-12(19)18-5-4-17(10-14(20)11-18)9-13-2-3-15-16(8-13)22-7-6-21-15/h2-3,8,14,20H,4-7,9-11H2,1H3
• InChIKey: FORBRAOTMRJGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-acetyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6379077
• LogD (pH = 7.4): -0.2740762
• Log P: -0.12854591
• Molar Refractivity: 81.8419 cm^3
• Polarizability: 32.015537 Å^3
• Polar Surface Area: 62.24 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: 0.24
• LOG S: -2.95
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 2