2-(2H-1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

• ChemBase ID: 599749
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: c1(C(N2CCN(CCC2)C)C(=O)O)cc2c(OCO2)cc1
• Canonical SMILES: CN1CCCN(CC1)C(c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-16-5-2-6-17(8-7-16)14(15(18)19)11-3-4-12-13(9-11)21-10-20-12/h3-4,9,14H,2,5-8,10H2,1H3,(H,18,19)
• InChIKey: HDKMNYHJUHTWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-yl(4-methyl-1,4-diazepan-1-yl)acetic acid
• Synonyms: 1,3-benzodioxol-5-yl(4-methyl-1,4-diazepan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0107311
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7208649
• LogD (pH = 7.4): -1.6032398
• Log P: -1.6021286
• Molar Refractivity: 77.113 cm^3
• Polarizability: 30.379328 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -4.73
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3