methyl 4-({2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}carbamoyl)butanoate

• ChemBase ID: 744143
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)CCCC(=O)OC)cccc2)c1c(OC)cccc1
• Canonical SMILES: COC(=O)CCCC(=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C24H30N2O5/c1-29-21-11-6-4-9-19(21)22-17-26(16-18-8-3-5-10-20(18)31-22)15-14-25-23(27)12-7-13-24(28)30-2/h3-6,8-11,22H,7,12-17H2,1-2H3,(H,25,27)
• InChIKey: QOUNDJVONLQQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.472813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89899796
• LogD (pH = 7.4): 2.4167485
• Log P: 2.6492035
• Molar Refractivity: 117.4979 cm^3
• Polarizability: 46.14017 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.62
• LOG S: -4.42
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8