2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 360157
• Molecular Formular: C23H33N3O5
• Molecular Mass: 431.52522
• Monoisotopic Mass: 431.24202117
• SMILES: C(=O)(C1CN(C(=O)CN2Cc3c(OC(C2)C)cc(cc3)OC)CCC1)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H33N3O5/c1-17-13-24(14-18-5-6-20(29-2)12-21(18)31-17)16-22(27)26-7-3-4-19(15-26)23(28)25-8-10-30-11-9-25/h5-6,12,17,19H,3-4,7-11,13-16H2,1-2H3
• InChIKey: ABAVPTPENVWBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
• Synonyms: 8-methoxy-2-methyl-4-{2-[3-(4-morpholinylcarbonyl)-1-piperidinyl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.44669023
• LogD (pH = 7.4): 0.5596291
• Log P: 0.6136701
• Molar Refractivity: 116.5951 cm^3
• Polarizability: 45.465466 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.63
• LOG S: -0.32
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3