3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 718347
• Molecular Formular: C23H32ClN3O4
• Molecular Mass: 449.97088
• Monoisotopic Mass: 449.2081342
• SMILES: C(=O)(C1CN(C(=O)CCN2Cc3c(OC(C2)C)ccc(c3)Cl)CCC1)N1CCOCC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCCC(C2)C(=O)N2CCOCC2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C23H32ClN3O4/c1-17-14-25(15-19-13-20(24)4-5-21(19)31-17)8-6-22(28)27-7-2-3-18(16-27)23(29)26-9-11-30-12-10-26/h4-5,13,17-18H,2-3,6-12,14-16H2,1H3
• InChIKey: IJIPKGFSVVXZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
• Synonyms: 7-chloro-2-methyl-4-{3-[3-(4-morpholinylcarbonyl)-1-piperidinyl]-3-oxopropyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.37113193
• LogD (pH = 7.4): 1.2628963
• Log P: 1.6123989
• Molar Refractivity: 119.6361 cm^3
• Polarizability: 46.657883 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.42
• LOG S: -1.72
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4