1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 749950
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C16H22N4O2/c1-10-3-4-13-15(11(10)2)19-14(18-13)9-20-6-5-17-7-12(8-20)16(21)22/h3-4,12,17H,5-9H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: QEQZWKCLGLFWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5694914
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7267036
• LogD (pH = 7.4): -1.064448
• Log P: -1.0516472
• Molar Refractivity: 84.5169 cm^3
• Polarizability: 33.892532 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.16
• LOG S: -5.32
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3