2-[1-(5-phenylpentanoyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase ID: 698352
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C18H26N2O3/c21-17(9-5-4-8-15-6-2-1-3-7-15)20-11-10-19-13-16(14-20)12-18(22)23/h1-3,6-7,16,19H,4-5,8-14H2,(H,22,23)
• InChIKey: RKAKNUVBAZXZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-phenylpentanoyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC Traditional name: [1-(5-phenylpentanoyl)-1,4-diazepan-6-yl]acetic acid
• Synonyms: [1-(5-phenylpentanoyl)-1,4-diazepan-6-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.199556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77319366
• LogD (pH = 7.4): -0.77016264
• Log P: -0.76184833
• Molar Refractivity: 89.0878 cm^3
• Polarizability: 34.86935 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.41
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7