1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)azepan-4-amine

• ChemBase ID: 662386
• Molecular Formular: C18H31N3O2
• Molecular Mass: 321.45764
• Monoisotopic Mass: 321.24162725
• SMILES: c1(c(c(OC)ccc1)OCCN(C)C)CN1CCC(N)CCC1
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCCC(CC1)N
• InChI: InChI=1S/C18H31N3O2/c1-20(2)12-13-23-18-15(6-4-8-17(18)22-3)14-21-10-5-7-16(19)9-11-21/h4,6,8,16H,5,7,9-14,19H2,1-3H3
• InChIKey: GQZLASQZCNQSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)azepan-4-amine
• IUPAC Traditional name: 1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)azepan-4-amine
• Synonyms: 1-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}azepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.7557483
• LogD (pH = 7.4): -3.0851984
• Log P: 1.346485
• Molar Refractivity: 95.5726 cm^3
• Polarizability: 37.63759 Å^3
• Polar Surface Area: 50.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -1.72
• Polar Surface Area: 50.96 Å^2
• Rotatable Bonds: 7