1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 313322
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C15H18N4O3/c1-18-9-17-12-6-10(2-3-13(12)18)14(20)19-5-4-16-7-11(8-19)15(21)22/h2-3,6,9,11,16H,4-5,7-8H2,1H3,(H,21,22)
• InChIKey: GYOKIJAQVGSZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0908985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6283255
• LogD (pH = 7.4): -2.583773
• Log P: -2.5692148
• Molar Refractivity: 80.3333 cm^3
• Polarizability: 31.611132 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.16
• LOG S: -1.72
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2