N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase ID: 367848
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: n1(c(ncc1)CC)CCCNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCCCn1ccnc1CC)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H28N4O2/c1-4-17(22-15-8-6-9-16(14-15)25-3)19(24)21-10-7-12-23-13-11-20-18(23)5-2/h6,8-9,11,13-14,17,22H,4-5,7,10,12H2,1-3H3,(H,21,24)
• InChIKey: VLLJTJRAMLLBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-2-[(3-methoxyphenyl)amino]butanamide
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-[(3-methoxyphenyl)amino]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0702246
• LogD (pH = 7.4): 1.8668164
• Log P: 2.0648434
• Molar Refractivity: 100.4099 cm^3
• Polarizability: 38.098686 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -3.99
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 10