7-methoxy-3-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 318666
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C1(C(=O)N2CCc3c(CC2)ccc(c3)OC)Oc2c(N(C1)C)cccc2
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-22-14-20(26-19-6-4-3-5-18(19)22)21(24)23-11-9-15-7-8-17(25-2)13-16(15)10-12-23/h3-8,13,20H,9-12,14H2,1-2H3
• InChIKey: UEMCJYFUNMIOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 7-methoxy-3-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 7-methoxy-3-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.499302
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9777794
• LogD (pH = 7.4): 2.977794
• Log P: 2.9777942
• Molar Refractivity: 101.5667 cm^3
• Polarizability: 38.73483 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -4.38
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2