2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylacetamide

• ChemBase ID: 558592
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CC(=O)NC)C)cccc2OC
• Canonical SMILES: CNC(=O)CN1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C24H27N3O4/c1-15-10-19(26-23-18(15)6-5-7-20(23)29-3)16-11-17-13-27(14-22(28)25-2)8-9-31-24(17)21(12-16)30-4/h5-7,10-12H,8-9,13-14H2,1-4H3,(H,25,28)
• InChIKey: IDXLGEBXAUPODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
• Synonyms: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.327131
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2512658
• LogD (pH = 7.4): 2.8521082
• Log P: 2.8689723
• Molar Refractivity: 118.5515 cm^3
• Polarizability: 48.437843 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -4.62
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5