2-{4-[(3-chloro-4-propoxyphenyl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

• ChemBase ID: 743503
• Molecular Formular: C19H30ClN3O2
• Molecular Mass: 367.9134
• Monoisotopic Mass: 367.2026549
• SMILES: C(=O)(CN1CCN(Cc2cc(c(cc2)OCCC)Cl)CCC1)N(C)C
• Canonical SMILES: CCCOc1ccc(cc1Cl)CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C19H30ClN3O2/c1-4-12-25-18-7-6-16(13-17(18)20)14-22-8-5-9-23(11-10-22)15-19(24)21(2)3/h6-7,13H,4-5,8-12,14-15H2,1-3H3
• InChIKey: KDSCWBDZANMISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-chloro-4-propoxyphenyl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{4-[(3-chloro-4-propoxyphenyl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• Synonyms: 2-[4-(3-chloro-4-propoxybenzyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17818853
• LogD (pH = 7.4): 1.5919504
• Log P: 2.2658186
• Molar Refractivity: 103.757 cm^3
• Polarizability: 40.357834 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -4.05
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7