N-(3-aminopropyl)-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase ID: 707229
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: C(=O)(C(Nc1cc(OC)ccc1)CC)NCCCN
• Canonical SMILES: NCCCNC(=O)C(Nc1cccc(c1)OC)CC
• InChI: InChI=1S/C14H23N3O2/c1-3-13(14(18)16-9-5-8-15)17-11-6-4-7-12(10-11)19-2/h4,6-7,10,13,17H,3,5,8-9,15H2,1-2H3,(H,16,18)
• InChIKey: BQEWAAUSNKYUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC Traditional name: N-(3-aminopropyl)-2-[(3-methoxyphenyl)amino]butanamide
• Synonyms: N-(3-aminopropyl)-2-[(3-methoxyphenyl)amino]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.67899
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4713335
• LogD (pH = 7.4): -1.7471173
• Log P: 0.537332
• Molar Refractivity: 77.3516 cm^3
• Polarizability: 29.610708 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.5
• LOG S: -2.42
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8