methyl 3-{[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}benzoate

• ChemBase ID: 594890
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1cc(C(=O)OC)ccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2cccc(c2)C(=O)OC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H28N2O5/c1-4-19-15-25(14-18-13-20(28-2)8-9-21(18)30-19)11-10-24-22(26)16-6-5-7-17(12-16)23(27)29-3/h5-9,12-13,19H,4,10-11,14-15H2,1-3H3,(H,24,26)
• InChIKey: ALERHYKVKJVCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}benzoate
• IUPAC Traditional name: methyl 3-{[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}benzoate
• Synonyms: methyl 3-({[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]amino}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241361
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8166379
• LogD (pH = 7.4): 3.1229565
• Log P: 3.2463868
• Molar Refractivity: 114.5903 cm^3
• Polarizability: 44.06058 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.47
• LOG S: -4.33
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5