2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 612844
• Molecular Formular: C23H34ClN3O2
• Molecular Mass: 419.98796
• Monoisotopic Mass: 419.23395502
• SMILES: N1(CC(=O)N2CCC(C(N3CCCC3)C)CC2)Cc2c(OC(C1)C)ccc(c2)Cl
• Canonical SMILES: CC1CN(CC(=O)N2CCC(CC2)C(N2CCCC2)C)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C23H34ClN3O2/c1-17-14-25(15-20-13-21(24)5-6-22(20)29-17)16-23(28)27-11-7-19(8-12-27)18(2)26-9-3-4-10-26/h5-6,13,17-19H,3-4,7-12,14-16H2,1-2H3
• InChIKey: PAVVRHKDIDMNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 7-chloro-2-methyl-4-(2-oxo-2-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 4.3
• LOG S: -2.39

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.124728
• LogD (pH = 7.4): 0.0623168
• Log P: 3.0342383
• Molar Refractivity: 118.2476 cm^3
• Polarizability: 46.239708 Å^3
• Polar Surface Area: 36.02 Å^2