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

• ChemBase ID: 693905
• Molecular Formular: C20H27ClN4O2
• Molecular Mass: 390.90698
• Monoisotopic Mass: 390.1822538
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)Cl)C
• Canonical SMILES: O=C(NC(c1cn(nc1C)C)C)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C20H27ClN4O2/c1-13-10-25(11-16-9-17(21)5-6-19(16)27-13)8-7-20(26)22-14(2)18-12-24(4)23-15(18)3/h5-6,9,12-14H,7-8,10-11H2,1-4H3,(H,22,26)
• InChIKey: VOHQCJLYRYEWAJ-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-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56295294
• LogD (pH = 7.4): 2.1475103
• Log P: 2.4380739
• Molar Refractivity: 118.3477 cm^3
• Polarizability: 41.372593 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -5.38
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5