1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-{cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}azepan-2-one

• ChemBase ID: 528769
• Molecular Formular: C24H31ClN4O3
• Molecular Mass: 458.98094
• Monoisotopic Mass: 458.20846855
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)C1CCN(C(=O)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCC(CCN1Cc1cc2OCOc2cc1Cl)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C24H31ClN4O3/c1-15-20(16(2)27(3)26-15)13-29(18-4-5-18)19-6-7-24(30)28(9-8-19)12-17-10-22-23(11-21(17)25)32-14-31-22/h10-11,18-19H,4-9,12-14H2,1-3H3
• InChIKey: SMOVUYCJDORDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-{cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}azepan-2-one
• IUPAC Traditional name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-{cyclopropyl[(trimethylpyrazol-4-yl)methyl]amino}azepan-2-one
• Synonyms: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-{cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5389338
• LogD (pH = 7.4): 1.0344094
• Log P: 2.6830184
• Molar Refractivity: 135.362 cm^3
• Polarizability: 47.903465 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.06
• LOG S: -2.03
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6