2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase ID: 377200
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCCCc1cnccc1
• Canonical SMILES: CCC1CN(CC(=O)NCCCc2cccnc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H29N3O3/c1-3-19-15-25(14-18-12-20(27-2)8-9-21(18)28-19)16-22(26)24-11-5-7-17-6-4-10-23-13-17/h4,6,8-10,12-13,19H,3,5,7,11,14-16H2,1-2H3,(H,24,26)
• InChIKey: UKIJZMRPQDTQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yl)propyl]acetamide
• IUPAC Traditional name: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yl)propyl]acetamide
• Synonyms: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(3-pyridinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.205433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.392184
• LogD (pH = 7.4): 2.4515867
• Log P: 2.5016198
• Molar Refractivity: 109.1161 cm^3
• Polarizability: 42.6325 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.28
• LOG S: -3.31
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6