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

• ChemBase ID: 593469
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: N1(CC(COc2cc(CNCC(=O)N)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCC(=O)N
• InChI: InChI=1S/C18H29N3O3/c19-18(23)12-20-11-15-6-5-7-17(10-15)24-14-16(22)13-21-8-3-1-2-4-9-21/h5-7,10,16,20,22H,1-4,8-9,11-14H2,(H2,19,23)
• InChIKey: CWIUDDKJXPJOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071291
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.0505247
• LogD (pH = 7.4): -1.8762226
• Log P: 0.7282084
• Molar Refractivity: 94.4006 cm^3
• Polarizability: 37.251682 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.31
• LOG S: 0.08
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 9