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

• ChemBase ID: 316418
• Molecular Formular: C19H28ClN3O2
• Molecular Mass: 365.89752
• Monoisotopic Mass: 365.18700483
• SMILES: c12c(OC(CN(C1)CCC(=O)NCCN1CCCC1)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(Cl)cc2)NCCN1CCCC1
• InChI: InChI=1S/C19H28ClN3O2/c1-15-13-23(14-16-12-17(20)4-5-18(16)25-15)10-6-19(24)21-7-11-22-8-2-3-9-22/h4-5,12,15H,2-3,6-11,13-14H2,1H3,(H,21,24)
• InChIKey: HZLOZEVEMYPNFR-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-(pyrrolidin-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(1-pyrrolidinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.076027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7120068
• LogD (pH = 7.4): 0.64676744
• Log P: 2.1622376
• Molar Refractivity: 101.3815 cm^3
• Polarizability: 39.60553 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -3.17
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6