1-{3-[(dimethylamino)methyl]benzoyl}-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 520948
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1(C(=O)c2cc(CN(C)C)ccc2)CC(C(=O)O)CNCC1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)N1CCNCC(C1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O3/c1-18(2)10-12-4-3-5-13(8-12)15(20)19-7-6-17-9-14(11-19)16(21)22/h3-5,8,14,17H,6-7,9-11H2,1-2H3,(H,21,22)
• InChIKey: GPOYWODAURMTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylamino)methyl]benzoyl}-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-{3-[(dimethylamino)methyl]benzoyl}-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-{3-[(dimethylamino)methyl]benzoyl}-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.139771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.736694
• LogD (pH = 7.4): -2.9741251
• Log P: -2.5763035
• Molar Refractivity: 85.0688 cm^3
• Polarizability: 32.57567 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.62
• LOG S: -2.21
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4