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

• ChemBase ID: 403222
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: n1n(c(cc1CNC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)Cl)C)C
• Canonical SMILES: O=C(NCc1cc(n(n1)C)C)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H25ClN4O2/c1-13-8-17(22-23(13)3)10-21-19(25)6-7-24-11-14(2)26-18-5-4-16(20)9-15(18)12-24/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,21,25)
• InChIKey: KGSSKESZMAYEHV-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-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.621797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26819962
• LogD (pH = 7.4): 1.8660026
• Log P: 2.171162
• Molar Refractivity: 113.9649 cm^3
• Polarizability: 39.53801 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: 2.95
• LOG S: -5.08
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5