2-chloro-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyridine-4-carboxamide

• ChemBase ID: 838474
• Molecular Formular: C20H24ClN3O3
• Molecular Mass: 389.87586
• Monoisotopic Mass: 389.15061932
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1cc(ncc1)Cl)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2ccnc(c2)Cl)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H24ClN3O3/c1-3-16-13-24(12-15-10-17(26-2)4-5-18(15)27-16)9-8-23-20(25)14-6-7-22-19(21)11-14/h4-7,10-11,16H,3,8-9,12-13H2,1-2H3,(H,23,25)
• InChIKey: JMAYJUHBTATDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyridine-4-carboxamide
• Synonyms: 2-chloro-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.795309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4454482
• LogD (pH = 7.4): 2.7325478
• Log P: 2.8494592
• Molar Refractivity: 106.2742 cm^3
• Polarizability: 40.685158 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.18
• LOG S: -4.0
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4