2-[1-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase ID: 705035
• Molecular Formular: C15H19ClN2O4
• Molecular Mass: 326.77536
• Monoisotopic Mass: 326.10333478
• SMILES: C(=O)(c1c(cc(cc1)Cl)OC)N1CC(CC(=O)O)CNCC1
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N1CCNCC(C1)CC(=O)O
• InChI: InChI=1S/C15H19ClN2O4/c1-22-13-7-11(16)2-3-12(13)15(21)18-5-4-17-8-10(9-18)6-14(19)20/h2-3,7,10,17H,4-6,8-9H2,1H3,(H,19,20)
• InChIKey: ALKLHPJVEATXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC Traditional name: [1-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-6-yl]acetic acid
• Synonyms: [1-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-6-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4531715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.629016
• LogD (pH = 7.4): -1.6401569
• Log P: -1.6272193
• Molar Refractivity: 82.5014 cm^3
• Polarizability: 31.848204 Å^3
• Polar Surface Area: 78.87 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: 1.07
• LOG S: -2.5
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4