N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase ID: 707729
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: c12c(OC(CN(C1)CCNC(=O)CCN1C(=O)CCCC1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)CCN2CCCCC2=O)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H33N3O4/c1-3-18-16-24(15-17-14-19(28-2)7-8-20(17)29-18)13-10-23-21(26)9-12-25-11-5-4-6-22(25)27/h7-8,14,18H,3-6,9-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: FKUWAFNRMHSTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC Traditional name: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxopiperidin-1-yl)propanamide
• Synonyms: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(2-oxo-1-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2088966
• LogD (pH = 7.4): 1.2325752
• Log P: 1.4157125
• Molar Refractivity: 111.7904 cm^3
• Polarizability: 43.637417 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -1.92
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6