(2S)-2-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-oxoazepan-4-yl}amino)-4-methylpentanamide

• ChemBase ID: 324504
• Molecular Formular: C20H28ClN3O4
• Molecular Mass: 409.90702
• Monoisotopic Mass: 409.17683407
• SMILES: N1(C(=O)CCC(N[C@H](C(=O)N)CC(C)C)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC1CCN(C(=O)CC1)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C20H28ClN3O4/c1-12(2)7-16(20(22)26)23-14-3-4-19(25)24(6-5-14)10-13-8-17-18(9-15(13)21)28-11-27-17/h8-9,12,14,16,23H,3-7,10-11H2,1-2H3,(H2,22,26)/t14?,16-/m0/s1
• InChIKey: FPPVYHYWMMLBQW-WMCAAGNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-oxoazepan-4-yl}amino)-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-oxoazepan-4-yl}amino)-4-methylpentanamide
• Synonyms: N~2~-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxo-4-azepanyl}-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.757277
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3061206
• LogD (pH = 7.4): -0.11163707
• Log P: 1.8450565
• Molar Refractivity: 105.6732 cm^3
• Polarizability: 41.86551 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -0.95
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6