(3S)-3-({[3-methoxy-5-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}amino)azepan-2-one

• ChemBase ID: 840074
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: c1(c(cc(cc1CC=C)CN[C@@H]1C(=O)NCCCC1)OC)OC(C)C
• Canonical SMILES: C=CCc1cc(CN[C@H]2CCCCNC2=O)cc(c1OC(C)C)OC
• InChI: InChI=1S/C20H30N2O3/c1-5-8-16-11-15(12-18(24-4)19(16)25-14(2)3)13-22-17-9-6-7-10-21-20(17)23/h5,11-12,14,17,22H,1,6-10,13H2,2-4H3,(H,21,23)/t17-/m0/s1
• InChIKey: TVKNINFPGRFMFM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[3-methoxy-5-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}amino)azepan-2-one
• IUPAC Traditional name: (3S)-3-({[4-isopropoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}amino)azepan-2-one
• Synonyms: (3S)-3-[(3-allyl-4-isopropoxy-5-methoxybenzyl)amino]azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.920236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39342
• LogD (pH = 7.4): 2.1135035
• Log P: 3.045245
• Molar Refractivity: 100.3779 cm^3
• Polarizability: 39.221146 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.26
• LOG S: -4.51
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 8