1-(azepan-1-yl)-3-(4-chloro-2-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 686490
• Molecular Formular: C20H33ClN2O3
• Molecular Mass: 384.94062
• Monoisotopic Mass: 384.21797061
• SMILES: c1(c(OCC(CN2CCCCCC2)O)ccc(c1)Cl)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1cc(Cl)ccc1OCC(CN1CCCCCC1)O)C
• InChI: InChI=1S/C20H33ClN2O3/c1-22(11-12-25-2)14-17-13-18(21)7-8-20(17)26-16-19(24)15-23-9-5-3-4-6-10-23/h7-8,13,19,24H,3-6,9-12,14-16H2,1-2H3
• InChIKey: WSQUNZUCOMBUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-(4-chloro-2-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-(4-chloro-2-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-azepan-1-yl-3-(4-chloro-2-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3532205
• LogD (pH = 7.4): 0.77522576
• Log P: 2.997285
• Molar Refractivity: 107.6368 cm^3
• Polarizability: 42.276897 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -3.81
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10