methyl 3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)benzoate

• ChemBase ID: 526393
• Molecular Formular: C20H20ClNO4
• Molecular Mass: 373.8301
• Monoisotopic Mass: 373.10808581
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C20H20ClNO4/c1-3-17-12-22(11-15-7-8-16(21)10-18(15)26-17)19(23)13-5-4-6-14(9-13)20(24)25-2/h4-10,17H,3,11-12H2,1-2H3
• InChIKey: FYWQTCZEWSZOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzoate
• Synonyms: methyl 3-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2131343
• LogD (pH = 7.4): 4.2131343
• Log P: 4.2131343
• Molar Refractivity: 99.8095 cm^3
• Polarizability: 38.220078 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.81
• LOG S: -5.14
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2