3-(morpholin-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

• ChemBase ID: 788355
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(c1cc(N2CCOCC2)ccc1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c25-22(19-5-3-6-20(15-19)24-9-12-26-13-10-24)23-16-17-8-11-27-21-7-2-1-4-18(21)14-17/h1-7,15,17H,8-14,16H2,(H,23,25)
• InChIKey: WBZLVSMVXMPZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-(morpholin-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• Synonyms: 3-morpholin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.098274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1285746
• LogD (pH = 7.4): 3.1285772
• Log P: 3.1285772
• Molar Refractivity: 106.708 cm^3
• Polarizability: 40.37563 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -2.68
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4