N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 499136
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)C2CCOc3c(C2)cccc3)C)ccc1OC
• InChI: InChI=1S/C22H27NO4/c1-23(12-10-16-8-9-20(25-2)21(14-16)26-3)22(24)18-11-13-27-19-7-5-4-6-17(19)15-18/h4-9,14,18H,10-13,15H2,1-3H3
• InChIKey: HXZCPMGCZQLETO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.305546
• LogD (pH = 7.4): 3.3055463
• Log P: 3.3055463
• Molar Refractivity: 105.1823 cm^3
• Polarizability: 40.843243 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -4.93
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6