3-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]propanamide

• ChemBase ID: 512384
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: C(=O)(CCN(Cc1cc(OCC(CN2CCCCCC2)O)ccc1)C)N
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN(CCC(=O)N)C
• InChI: InChI=1S/C20H33N3O3/c1-22(12-9-20(21)25)14-17-7-6-8-19(13-17)26-16-18(24)15-23-10-4-2-3-5-11-23/h6-8,13,18,24H,2-5,9-12,14-16H2,1H3,(H2,21,25)
• InChIKey: OTOPOWSRHYPANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]propanamide
• IUPAC Traditional name: 3-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]propanamide
• Synonyms: N~3~-[3-(3-azepan-1-yl-2-hydroxypropoxy)benzyl]-N~3~-methyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.075382
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.0046263
• LogD (pH = 7.4): -1.8651173
• Log P: 1.3482691
• Molar Refractivity: 104.3947 cm^3
• Polarizability: 40.93414 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -3.91
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 10