3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase ID: 740371
• Molecular Formular: C23H27ClN4O2
• Molecular Mass: 426.93908
• Monoisotopic Mass: 426.1822538
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(Cl)cc2)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H27ClN4O2/c1-16-14-28(15-17-13-18(24)7-8-21(17)30-16)12-10-23(29)25-11-9-22-26-19-5-3-4-6-20(19)27(22)2/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,29)
• InChIKey: NJTFKTPJOVRBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1576326
• LogD (pH = 7.4): 2.949327
• Log P: 3.282382
• Molar Refractivity: 118.2676 cm^3
• Polarizability: 47.10651 Å^3
• Polar Surface Area: 59.39 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: 3.95
• LOG S: -5.95
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6