(3S)-1-(1-benzoxepine-4-carbonyl)-N,N-dimethylazepan-3-amine

• ChemBase ID: 347330
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)C1=Cc2ccccc2OC=C1)C
• InChI: InChI=1S/C19H24N2O2/c1-20(2)17-8-5-6-11-21(14-17)19(22)16-10-12-23-18-9-4-3-7-15(18)13-16/h3-4,7,9-10,12-13,17H,5-6,8,11,14H2,1-2H3/t17-/m0/s1
• InChIKey: KVJIQBRYFMWLGJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(1-benzoxepine-4-carbonyl)-N,N-dimethylazepan-3-amine
• IUPAC Traditional name: (3S)-1-(1-benzoxepine-4-carbonyl)-N,N-dimethylazepan-3-amine
• Synonyms: (3S)-1-(1-benzoxepin-4-ylcarbonyl)-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.71881825
• LogD (pH = 7.4): 0.8750611
• Log P: 2.4815989
• Molar Refractivity: 93.6886 cm^3
• Polarizability: 35.816334 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -3.15
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2